MC-1403
| Name | |||
|---|---|---|---|
| Unique ID | MC-1403 | ||
| Original ID | BAS_51654671 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YWDPJPJQISSWSI-UHFFFAOYSA-N | ||
| Isomeric SMILES | CN1CCCCN(S(=O)(=O)c2ccc(Cl)s2)C2CCCCC2Oc2ccccc2C1=O | ||
| SMILES (Ring) | C1=COCCNCCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.644 | ||
| Unit | |||
| Standardized Value | -5.64 | ||
| Molecule Descriptors | |||
| MW (Da) | 483.06 | NRotB | 2 |
| HBA | 5 | Kier Index (Φ) | 6.91 |
| HBD | 0 | AR | 0.25 |
| cLogP | 4.65 | Fsp3 | 0.50 |
| TPSA (Å2) | 103.54 | 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-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-1755 |  |
416.90 | 4 | 0 | 3.74 | 59.08 | 6.99 | |
| 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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