MC-1755
Name | |||
---|---|---|---|
Unique ID | MC-1755 | ||
Original ID | BAS_51606597 (Rzepiela et al., 2022) | ||
Common Name | |||
Structure Representations | |||
InchiKey | CWNMWXYMIUMIRN-UHFFFAOYSA-N | ||
Isomeric SMILES | COc1cccc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)c1 | ||
SMILES (Ring) | C1=COCCNCCCCNC1 | ||
Permeability | |||
Assay | PAMPA | ||
Endpoint | Log Peff | ||
Value | -5.068 | ||
Unit | |||
Standardized Value | -5.07 | ||
Molecule Descriptors | |||
MW (Da) | 416.90 | NRotB | 2 |
HBA | 4 | Kier Index (Φ) | 6.99 |
HBD | 0 | AR | 0.25 |
cLogP | 3.74 | Fsp3 | 0.36 |
TPSA (Å2) | 59.08 | MRS | 12 |
Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10-6 cm/s), original data with sign '<' or '>' were removed during data standardization | |||
Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp3: fraction of sp3 carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio; |
Select | Name | Structure | MW(Da) | HBA | HBD | cLogP | TPSA(Å2) | Kier Index (Φ) |
---|---|---|---|---|---|---|---|---|
MC-0172 | ![]() |
421.97 | 4 | 0 | 3.15 | 53.09 | 7.78 | |
MC-0632 | ![]() |
381.90 | 4 | 1 | 2.54 | 75.87 | 8.19 | |
MC-0912 | ![]() |
436.00 | 4 | 0 | 3.53 | 53.09 | 8.00 | |
MC-0916 | ![]() |
436.00 | 4 | 0 | 3.54 | 53.09 | 8.40 | |
MC-0978 | ![]() |
460.55 | 3 | 0 | 4.82 | 49.85 | 7.58 | |
MC-1002 | ![]() |
453.97 | 4 | 0 | 4.53 | 54.78 | 6.42 | |
MC-1065 | ![]() |
510.62 | 8 | 0 | 2.91 | 118.90 | 7.01 | |
MC-1070 | ![]() |
433.94 | 5 | 0 | 3.65 | 75.88 | 7.37 | |
MC-1072 | ![]() |
453.97 | 4 | 0 | 4.15 | 54.78 | 6.70 | |
MC-1073 | ![]() |
492.57 | 3 | 0 | 5.35 | 49.85 | 8.31 | |
MC-1077 | ![]() |
437.93 | 4 | 0 | 4.28 | 62.74 | 6.37 | |
MC-1078 | ![]() |
460.55 | 3 | 0 | 4.82 | 49.85 | 7.58 | |
MC-1082 | ![]() |
414.93 | 3 | 0 | 4.05 | 49.85 | 7.53 | |
MC-1094 | ![]() |
426.60 | 3 | 0 | 5.04 | 49.85 | 7.52 | |
MC-1096 | ![]() |
401.89 | 4 | 0 | 3.43 | 62.74 | 6.52 | |
MC-1100 | ![]() |
435.35 | 3 | 0 | 4.31 | 49.85 | 7.40 | |
MC-1101 | ![]() |
436.60 | 3 | 0 | 4.81 | 49.85 | 8.72 | |
MC-1116 | ![]() |
387.87 | 4 | 0 | 3.12 | 62.74 | 6.29 | |
MC-1123 | ![]() |
418.90 | 3 | 0 | 3.80 | 49.85 | 7.09 | |
MC-1128 | ![]() |
456.59 | 3 | 0 | 4.99 | 49.85 | 7.63 | |
MC-1174 | ![]() |
496.60 | 4 | 0 | 4.37 | 75.30 | 7.83 | |
MC-1180 | ![]() |
460.92 | 6 | 1 | 1.37 | 114.94 | 7.53 | |
MC-1181 | ![]() |
444.96 | 4 | 0 | 4.51 | 62.99 | 6.56 | |
MC-1188 | ![]() |
456.59 | 3 | 0 | 5.08 | 49.85 | 7.97 | |
MC-1198 | ![]() |
416.90 | 4 | 0 | 3.74 | 59.08 | 6.99 | |
MC-1228 | ![]() |
421.32 | 3 | 0 | 4.38 | 49.85 | 6.81 | |
MC-1245 | ![]() |
437.93 | 4 | 0 | 4.28 | 62.74 | 6.37 | |
MC-1263 | ![]() |
470.64 | 4 | 0 | 4.50 | 75.30 | 7.39 | |
MC-1279 | ![]() |
430.93 | 4 | 0 | 3.66 | 59.08 | 7.57 | |
MC-1334 | ![]() |
434.92 | 6 | 0 | 2.99 | 88.77 | 7.68 | |
MC-1344 | ![]() |
399.49 | 5 | 0 | 3.39 | 75.88 | 6.56 | |
MC-1353 | ![]() |
474.58 | 3 | 0 | 5.21 | 49.85 | 8.14 | |
MC-1362 | ![]() |
434.90 | 4 | 0 | 3.87 | 59.08 | 7.15 | |
MC-1367 | ![]() |
477.03 | 4 | 0 | 4.59 | 75.30 | 7.08 | |
MC-1390 | ![]() |
486.61 | 4 | 0 | 5.08 | 59.08 | 8.61 | |
MC-1392 | ![]() |
470.61 | 3 | 0 | 5.38 | 49.85 | 8.19 | |
MC-1403 | ![]() |
483.06 | 5 | 0 | 4.65 | 103.54 | 6.91 | |
MC-1419 | ![]() |
452.57 | 3 | 0 | 5.30 | 49.85 | 7.63 | |
MC-1421 | ![]() |
422.57 | 3 | 0 | 4.42 | 49.85 | 8.10 | |
MC-1434 | ![]() |
514.59 | 4 | 0 | 4.51 | 75.30 | 8.01 | |
MC-1435 | ![]() |
414.59 | 3 | 0 | 4.90 | 49.85 | 8.17 | |
MC-1436 | ![]() |
436.60 | 3 | 0 | 4.81 | 49.85 | 8.72 | |
MC-1438 | ![]() |
434.58 | 3 | 0 | 5.08 | 49.85 | 7.13 | |
MC-1474 | ![]() |
455.00 | 3 | 0 | 5.43 | 49.85 | 7.36 | |
MC-1479 | ![]() |
414.59 | 3 | 0 | 4.90 | 49.85 | 8.17 | |
MC-1486 | ![]() |
478.54 | 3 | 0 | 4.96 | 49.85 | 7.75 | |
MC-1507 | ![]() |
499.45 | 3 | 0 | 5.54 | 49.85 | 7.51 | |
MC-1514 | ![]() |
400.56 | 3 | 0 | 4.65 | 49.85 | 7.96 | |
MC-1521 | ![]() |
413.52 | 5 | 0 | 3.78 | 75.88 | 7.13 | |
MC-1548 | ![]() |
477.00 | 3 | 0 | 5.34 | 49.85 | 7.86 | |
MC-1552 | ![]() |
535.48 | 3 | 0 | 5.84 | 49.85 | 8.59 | |
MC-1553 | ![]() |
488.62 | 4 | 0 | 4.85 | 75.30 | 7.88 | |
MC-1566 | ![]() |
469.02 | 3 | 0 | 5.82 | 49.85 | 7.92 | |
MC-1576 | ![]() |
461.56 | 5 | 0 | 4.37 | 75.88 | 7.62 | |
MC-1578 | ![]() |
428.62 | 3 | 0 | 5.29 | 49.85 | 8.79 | |
MC-1583 | ![]() |
477.99 | 4 | 0 | 4.73 | 62.74 | 7.80 | |
MC-1587 | ![]() |
478.54 | 3 | 0 | 4.96 | 49.85 | 7.75 | |
MC-1593 | ![]() |
448.61 | 3 | 0 | 5.47 | 49.85 | 7.69 | |
MC-1606 | ![]() |
491.03 | 3 | 0 | 5.73 | 49.85 | 8.43 | |
MC-1617 | ![]() |
422.57 | 3 | 0 | 4.42 | 49.85 | 7.37 | |
MC-1623 | ![]() |
492.57 | 3 | 0 | 5.35 | 49.85 | 8.31 | |
MC-1631 | ![]() |
455.00 | 3 | 0 | 5.43 | 49.85 | 7.36 | |
MC-1639 | ![]() |
422.57 | 3 | 0 | 4.56 | 49.85 | 8.51 | |
MC-1669 | ![]() |
450.62 | 3 | 0 | 5.20 | 49.85 | 9.35 | |
MC-1685 | ![]() |
572.10 | 5 | 0 | 6.69 | 75.88 | 9.04 | |
MC-1687 | ![]() |
538.67 | 6 | 0 | 4.25 | 93.76 | 8.91 | |
MC-1691 | ![]() |
436.60 | 3 | 0 | 4.95 | 49.85 | 9.14 | |
MC-1720 | ![]() |
471.00 | 4 | 0 | 4.80 | 59.08 | 7.76 | |
MC-1727 | ![]() |
433.94 | 5 | 0 | 4.15 | 75.88 | 7.02 | |
MC-1735 | ![]() |
486.61 | 4 | 0 | 5.08 | 59.08 | 8.61 | |
MC-1739 | ![]() |
450.62 | 3 | 0 | 5.34 | 49.85 | 9.79 | |
MC-1743 | ![]() |
453.97 | 3 | 1 | 4.83 | 65.64 | 6.42 | |
MC-1776 | ![]() |
472.58 | 4 | 0 | 4.69 | 59.08 | 8.03 | |
MC-1805 | ![]() |
478.56 | 4 | 0 | 4.21 | 75.30 | 6.99 | |
MC-1844 | ![]() |
442.56 | 3 | 0 | 4.68 | 49.85 | 7.40 | |
MC-1849 | ![]() |
513.48 | 3 | 0 | 5.93 | 49.85 | 8.07 | |
MC-1855 | ![]() |
477.00 | 3 | 0 | 5.34 | 49.85 | 7.86 | |
MC-1885 | ![]() |
418.92 | 5 | 0 | 3.25 | 67.67 | 6.79 | |
MC-1914 | ![]() |
422.86 | 3 | 0 | 4.01 | 49.85 | 6.69 | |
MC-1915 | ![]() |
436.60 | 3 | 0 | 4.95 | 49.85 | 9.14 | |
MC-1923 | ![]() |
440.97 | 3 | 0 | 4.61 | 49.85 | 6.81 | |
MC-1927 | ![]() |
402.88 | 5 | 0 | 2.83 | 75.63 | 6.46 | |
MC-1940 | ![]() |
386.54 | 3 | 0 | 4.26 | 49.85 | 7.35 | |
MC-1945 | ![]() |
491.03 | 3 | 0 | 5.73 | 49.85 | 8.43 | |
MC-1953 | ![]() |
456.61 | 4 | 0 | 4.24 | 75.30 | 6.86 | |
MC-1954 | ![]() |
400.56 | 3 | 0 | 4.51 | 49.85 | 7.57 | |
MC-1970 | ![]() |
421.32 | 3 | 0 | 4.38 | 49.85 | 6.81 | |
MC-1971 | ![]() |
428.62 | 3 | 0 | 5.43 | 49.85 | 9.23 | |
MC-1973 | ![]() |
477.03 | 4 | 0 | 4.59 | 75.30 | 7.08 | |
MC-1975 | ![]() |
439.94 | 3 | 1 | 4.14 | 65.64 | 6.47 | |
MC-1997 | ![]() |
430.89 | 5 | 0 | 3.46 | 68.31 | 5.99 | |
MC-2006 | ![]() |
434.58 | 3 | 0 | 5.16 | 49.85 | 7.46 | |
MC-2011 | ![]() |
496.60 | 4 | 0 | 4.37 | 75.30 | 7.83 | |
MC-2084 | ![]() |
530.69 | 6 | 0 | 4.73 | 93.76 | 8.97 | |
MC-2115 | ![]() |
485.42 | 3 | 0 | 5.15 | 49.85 | 6.96 | |
MC-2137 | ![]() |
430.94 | 4 | 1 | 3.33 | 78.53 | 6.27 | |
MC-2148 | ![]() |
475.42 | 3 | 0 | 5.69 | 49.85 | 7.27 | |
MC-2170 | ![]() |
440.97 | 3 | 0 | 5.04 | 49.85 | 6.81 | |
MC-2175 | ![]() |
470.64 | 4 | 0 | 4.38 | 75.30 | 7.39 | |
MC-2177 | ![]() |
475.42 | 3 | 0 | 5.69 | 49.85 | 7.27 | |
MC-2205 | ![]() |
422.86 | 3 | 0 | 4.01 | 49.85 | 6.69 | |
MC-2223 | ![]() |
491.05 | 4 | 0 | 4.73 | 75.30 | 7.62 | |
MC-2230 | ![]() |
426.58 | 4 | 0 | 4.38 | 78.09 | 6.72 | |
MC-2249 | ![]() |
456.61 | 4 | 0 | 4.24 | 75.30 | 6.86 | |
MC-2302 | ![]() |
491.03 | 3 | 0 | 5.73 | 49.85 | 8.43 | |
MC-2307 | ![]() |
492.64 | 3 | 0 | 5.72 | 49.85 | 7.31 | |
MC-2340 | ![]() |
454.64 | 4 | 0 | 5.16 | 78.09 | 7.85 | |
MC-2341 | ![]() |
470.56 | 3 | 0 | 5.44 | 49.85 | 7.80 | |
MC-2357 | ![]() |
422.86 | 3 | 0 | 4.01 | 49.85 | 6.69 | |
MC-2362 | ![]() |
440.97 | 3 | 0 | 5.04 | 49.85 | 6.81 | |
MC-2366 | ![]() |
474.58 | 3 | 0 | 5.21 | 49.85 | 8.14 | |
MC-2370 | ![]() |
447.54 | 5 | 0 | 3.98 | 75.88 | 7.07 | |
MC-2390 | ![]() |
478.56 | 4 | 0 | 4.21 | 75.30 | 6.99 | |
MC-2413 | ![]() |
450.58 | 4 | 0 | 4.78 | 59.08 | 7.53 | |
MC-2415 | ![]() |
474.52 | 3 | 0 | 5.40 | 49.85 | 7.14 | |
MC-2439 | ![]() |
474.60 | 4 | 0 | 4.38 | 75.30 | 7.05 | |
MC-2448 | ![]() |
401.89 | 4 | 0 | 3.05 | 62.74 | 6.87 | |
MC-2466 | ![]() |
431.92 | 6 | 0 | 2.58 | 78.87 | 7.10 | |
MC-2508 | ![]() |
436.55 | 4 | 0 | 4.39 | 59.08 | 6.98 | |
MC-2526 | ![]() |
511.47 | 4 | 0 | 5.24 | 75.30 | 7.53 | |
MC-2533 | ![]() |
386.54 | 3 | 0 | 4.12 | 49.85 | 6.31 | |
MC-2547 | ![]() |
400.56 | 3 | 0 | 4.51 | 49.85 | 7.57 | |
MC-2562 | ![]() |
436.55 | 4 | 0 | 4.39 | 59.08 | 6.98 | |
MC-2599 | ![]() |
430.93 | 4 | 0 | 3.66 | 59.08 | 7.57 | |
MC-2612 | ![]() |
418.92 | 4 | 1 | 3.16 | 78.53 | 7.52 | |
MC-2621 | ![]() |
405.88 | 5 | 0 | 3.28 | 75.88 | 6.57 | |
MC-2668 | ![]() |
418.92 | 5 | 0 | 2.78 | 67.67 | 7.14 | |
MC-2714 | ![]() |
550.10 | 5 | 0 | 6.78 | 75.88 | 8.56 | |
MC-2715 | ![]() |
524.58 | 3 | 0 | 6.09 | 49.85 | 8.71 | |
MC-2721 | ![]() |
446.93 | 5 | 0 | 3.74 | 68.31 | 7.63 | |
MC-2725 | ![]() |
506.62 | 4 | 0 | 4.99 | 75.30 | 8.06 | |
MC-2727 | ![]() |
419.91 | 5 | 0 | 3.84 | 75.88 | 6.79 | |
MC-2733 | ![]() |
438.54 | 3 | 0 | 4.91 | 49.85 | 7.08 | |
MC-2740 | ![]() |
456.53 | 3 | 0 | 5.05 | 49.85 | 7.26 | |
MC-2759 | ![]() |
537.08 | 6 | 0 | 4.60 | 93.76 | 8.32 | |
MC-2767 | ![]() |
535.06 | 6 | 0 | 4.36 | 93.76 | 7.32 | |
MC-2790 | ![]() |
464.61 | 4 | 0 | 5.17 | 59.08 | 8.09 | |
MC-2793 | ![]() |
421.92 | 4 | 0 | 2.43 | 70.16 | 7.36 | |
MC-2818 | ![]() |
454.96 | 5 | 0 | 3.61 | 67.15 | 6.65 | |
MC-2830 | ![]() |
508.59 | 5 | 0 | 4.53 | 84.53 | 7.91 | |
MC-2864 | ![]() |
427.89 | 6 | 0 | 2.77 | 80.04 | 5.85 | |
MC-2890 | ![]() |
492.59 | 4 | 0 | 4.35 | 75.30 | 7.52 | |
MC-2892 | ![]() |
476.66 | 3 | 0 | 6.04 | 49.85 | 8.84 | |
MC-2903 | ![]() |
490.52 | 4 | 0 | 5.28 | 59.08 | 7.52 | |
MC-2925 | ![]() |
472.61 | 5 | 0 | 3.94 | 84.53 | 7.24 | |
MC-2940 | ![]() |
526.66 | 7 | 0 | 3.12 | 102.23 | 6.89 | |
MC-2979 | ![]() |
502.58 | 3 | 0 | 6.18 | 49.85 | 8.21 | |
MC-3002 | ![]() |
490.58 | 4 | 0 | 5.78 | 62.99 | 7.07 | |
MC-3008 | ![]() |
438.54 | 3 | 0 | 4.91 | 49.85 | 7.08 | |
MC-3056 | ![]() |
380.51 | 4 | 0 | 2.50 | 75.30 | 5.87 | |
MC-3089 | ![]() |
422.59 | 4 | 0 | 3.67 | 75.30 | 7.57 | |
MC-3144 | ![]() |
502.63 | 6 | 0 | 3.95 | 93.76 | 7.86 | |
MC-3154 | ![]() |
440.93 | 4 | 1 | 3.91 | 78.53 | 6.13 | |
MC-3175 | ![]() |
478.56 | 4 | 0 | 4.21 | 75.30 | 6.99 | |
MC-3193 | ![]() |
514.64 | 6 | 0 | 4.09 | 93.76 | 7.39 | |
MC-3203 | ![]() |
499.45 | 3 | 0 | 5.08 | 49.85 | 7.51 | |
MC-3234 | ![]() |
502.68 | 6 | 0 | 4.24 | 93.12 | 8.16 | |
MC-3242 | ![]() |
460.60 | 6 | 0 | 3.15 | 93.12 | 6.85 | |
MC-3243 | ![]() |
522.04 | 5 | 0 | 6.00 | 75.88 | 7.51 | |
MC-3265 | ![]() |
506.65 | 7 | 0 | 3.78 | 129.84 | 7.59 | |
MC-3267 | ![]() |
460.57 | 4 | 0 | 4.07 | 75.30 | 6.81 | |
MC-3285 | ![]() |
490.60 | 5 | 0 | 4.08 | 84.53 | 7.42 |
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