MC-3117
| Name | |||
|---|---|---|---|
| Unique ID | MC-3117 | ||
| Original ID | BAS_52446565 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XWCITYUTPJECPQ-UHFFFAOYSA-N | ||
| Isomeric SMILES | Cc1cc(C(F)(F)F)nc(C2CCCN(C(=O)CCc3ccc4c(c3)CN(C(C)C)CC(=O)NCCCCCO4)C2)n1 | ||
| SMILES (Ring) | C1CCNCCNCCCOCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.493 | ||
| Unit | |||
| Standardized Value | -5.49 | ||
| Molecule Descriptors | |||
| MW (Da) | 589.70 | NRotB | 5 |
| HBA | 6 | Kier Index (Φ) | 10.81 |
| HBD | 1 | AR | 0.23 |
| cLogP | 5.03 | Fsp3 | 0.61 |
| TPSA (Å2) | 87.66 | MRS | 13 |
| 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-0165 |  |
506.69 | 5 | 2 | 3.51 | 73.91 | 10.82 | |
| MC-0189 |  |
563.79 | 6 | 1 | 4.42 | 78.01 | 11.99 | |
| MC-0195 |  |
506.69 | 5 | 1 | 3.46 | 65.12 | 10.38 | |
| MC-0199 |  |
506.69 | 5 | 2 | 3.37 | 73.91 | 10.38 | |
| MC-0213 |  |
584.80 | 5 | 2 | 5.42 | 73.91 | 12.62 | |
| MC-0220 |  |
458.65 | 5 | 1 | 2.67 | 65.12 | 10.00 | |
| MC-0236 |  |
534.74 | 5 | 2 | 4.29 | 73.91 | 11.22 | |
| MC-0296 |  |
548.77 | 5 | 1 | 4.63 | 65.12 | 11.42 | |
| MC-0313 |  |
520.72 | 5 | 1 | 3.85 | 65.12 | 10.59 | |
| MC-0323 |  |
582.79 | 5 | 2 | 5.21 | 73.91 | 11.62 | |
| MC-0328 |  |
506.69 | 5 | 2 | 3.37 | 73.91 | 10.38 | |
| MC-0360 |  |
506.69 | 5 | 2 | 3.51 | 73.91 | 10.38 | |
| MC-0365 |  |
563.79 | 6 | 1 | 4.42 | 78.01 | 11.99 | |
| MC-0374 |  |
492.66 | 5 | 2 | 3.12 | 73.91 | 10.17 | |
| MC-0408 |  |
549.76 | 6 | 1 | 3.01 | 68.36 | 11.82 | |
| MC-0437 |  |
574.81 | 5 | 2 | 5.21 | 73.91 | 11.70 | |
| MC-0494 |  |
582.79 | 5 | 2 | 5.25 | 73.91 | 11.62 | |
| MC-0586 |  |
564.80 | 5 | 1 | 4.10 | 79.26 | 11.03 | |
| MC-0610 |  |
458.65 | 5 | 2 | 2.72 | 73.91 | 10.00 | |
| MC-0644 |  |
466.63 | 5 | 2 | 2.59 | 73.91 | 10.38 | |
| MC-0655 |  |
603.85 | 6 | 1 | 5.20 | 78.01 | 12.06 | |
| MC-0730 |  |
480.65 | 5 | 2 | 2.98 | 73.91 | 11.05 | |
| MC-0749 |  |
506.69 | 5 | 2 | 3.51 | 73.91 | 10.82 | |
| MC-0789 |  |
582.79 | 5 | 2 | 5.21 | 73.91 | 11.62 | |
| MC-0858 |  |
604.88 | 5 | 2 | 6.16 | 73.91 | 11.52 | |
| MC-0890 |  |
588.84 | 5 | 1 | 5.38 | 65.12 | 11.52 | |
| MC-0967 |  |
562.80 | 5 | 1 | 5.02 | 65.12 | 12.06 | |
| MC-1018 |  |
465.64 | 4 | 1 | 4.17 | 61.88 | 10.42 | |
| MC-1021 |  |
481.64 | 5 | 2 | 3.14 | 82.11 | 11.05 | |
| MC-1022 |  |
570.17 | 5 | 1 | 5.48 | 71.11 | 11.54 | |
| MC-1025 |  |
419.57 | 5 | 2 | 1.96 | 82.11 | 10.10 | |
| MC-1057 |  |
500.64 | 5 | 2 | 4.64 | 83.56 | 9.66 | |
| MC-1058 |  |
509.70 | 6 | 1 | 3.65 | 79.70 | 9.61 | |
| MC-1091 |  |
507.68 | 5 | 2 | 3.53 | 82.11 | 10.38 | |
| MC-1110 |  |
546.71 | 5 | 2 | 4.58 | 86.90 | 8.94 | |
| MC-1122 |  |
565.76 | 6 | 1 | 4.84 | 80.34 | 11.72 | |
| MC-1129 |  |
444.62 | 5 | 1 | 2.28 | 65.12 | 9.36 | |
| MC-1142 |  |
579.81 | 7 | 1 | 5.19 | 79.70 | 11.81 | |
| MC-1169 |  |
508.68 | 6 | 1 | 1.61 | 99.26 | 9.94 | |
| MC-1176 |  |
493.65 | 5 | 2 | 3.28 | 82.11 | 9.76 | |
| MC-1177 |  |
643.82 | 7 | 1 | 5.91 | 89.57 | 12.38 | |
| MC-1193 |  |
523.69 | 4 | 1 | 5.05 | 61.88 | 10.16 | |
| MC-1203 |  |
401.55 | 4 | 2 | 2.79 | 70.67 | 7.92 | |
| MC-1239 |  |
447.62 | 5 | 3 | 2.64 | 90.90 | 10.97 | |
| MC-1241 |  |
586.78 | 6 | 1 | 5.70 | 84.00 | 11.97 | |
| MC-1244 |  |
491.59 | 7 | 2 | 2.92 | 109.59 | 9.04 | |
| MC-1251 |  |
504.64 | 7 | 2 | 2.71 | 101.38 | 10.06 | |
| MC-1290 |  |
536.72 | 6 | 1 | 3.09 | 74.35 | 11.62 | |
| MC-1316 |  |
495.66 | 5 | 3 | 3.58 | 90.90 | 12.28 | |
| MC-1320 |  |
535.73 | 5 | 2 | 5.24 | 79.90 | 9.54 | |
| MC-1330 |  |
601.79 | 6 | 1 | 5.76 | 80.34 | 12.48 | |
| MC-1364 |  |
492.66 | 5 | 1 | 3.07 | 65.12 | 9.76 | |
| MC-1379 |  |
535.73 | 5 | 2 | 5.24 | 79.90 | 9.54 | |
| MC-1387 |  |
548.77 | 5 | 1 | 5.51 | 74.77 | 11.40 | |
| MC-1388 |  |
544.70 | 7 | 2 | 3.54 | 101.38 | 9.79 | |
| MC-1406 |  |
506.65 | 5 | 2 | 2.65 | 90.98 | 9.94 | |
| MC-1433 |  |
459.63 | 5 | 2 | 2.74 | 82.11 | 10.00 | |
| MC-1444 |  |
578.80 | 6 | 1 | 4.78 | 74.35 | 12.08 | |
| MC-1447 |  |
533.67 | 6 | 4 | 2.74 | 119.58 | 10.92 | |
| MC-1452 |  |
433.59 | 5 | 2 | 2.35 | 82.11 | 10.81 | |
| MC-1453 |  |
493.65 | 5 | 2 | 3.45 | 79.90 | 10.17 | |
| MC-1463 |  |
596.79 | 6 | 1 | 4.40 | 74.35 | 13.25 | |
| MC-1484 |  |
485.63 | 6 | 4 | 1.95 | 119.58 | 10.56 | |
| MC-1504 |  |
545.73 | 6 | 2 | 4.44 | 88.49 | 11.16 | |
| MC-1516 |  |
568.72 | 5 | 2 | 4.35 | 90.98 | 10.22 | |
| MC-1519 |  |
595.16 | 5 | 1 | 5.92 | 74.77 | 11.72 | |
| MC-1523 |  |
465.64 | 4 | 1 | 4.17 | 61.88 | 9.95 | |
| MC-1525 |  |
452.60 | 5 | 2 | 3.85 | 83.56 | 9.24 | |
| MC-1530 |  |
517.67 | 6 | 2 | 3.70 | 88.49 | 10.76 | |
| MC-1540 |  |
549.76 | 5 | 1 | 4.96 | 71.11 | 11.86 | |
| MC-1594 |  |
583.80 | 6 | 1 | 3.77 | 96.02 | 11.22 | |
| MC-1601 |  |
559.76 | 5 | 2 | 5.10 | 90.56 | 9.60 | |
| MC-1627 |  |
543.71 | 5 | 3 | 4.02 | 90.90 | 11.57 | |
| MC-1628 |  |
493.65 | 5 | 2 | 3.28 | 82.11 | 9.76 | |
| MC-1746 |  |
507.66 | 7 | 2 | 3.39 | 96.45 | 9.40 | |
| MC-1752 |  |
489.62 | 6 | 2 | 2.92 | 88.49 | 9.50 | |
| MC-1782 |  |
461.65 | 5 | 3 | 3.03 | 90.90 | 11.68 | |
| MC-1793 |  |
517.67 | 6 | 2 | 3.62 | 88.49 | 10.33 | |
| MC-1811 |  |
415.58 | 4 | 1 | 3.13 | 61.88 | 8.55 | |
| MC-1814 |  |
555.78 | 6 | 1 | 5.09 | 71.11 | 11.23 | |
| MC-1842 |  |
453.58 | 5 | 2 | 2.67 | 79.90 | 10.20 | |
| MC-1850 |  |
486.62 | 5 | 2 | 3.62 | 83.56 | 9.45 | |
| MC-1853 |  |
521.70 | 5 | 2 | 3.92 | 82.11 | 11.01 | |
| MC-1908 |  |
486.62 | 5 | 2 | 3.62 | 83.56 | 9.45 | |
| MC-1932 |  |
511.66 | 6 | 3 | 2.81 | 100.13 | 11.87 | |
| MC-1936 |  |
522.69 | 6 | 2 | 2.75 | 83.14 | 11.43 | |
| MC-1937 |  |
508.66 | 6 | 2 | 2.36 | 83.14 | 10.78 | |
| MC-1966 |  |
486.62 | 5 | 2 | 3.62 | 83.56 | 9.45 | |
| MC-2048 |  |
487.68 | 5 | 1 | 3.93 | 71.11 | 11.33 | |
| MC-2050 |  |
585.77 | 8 | 1 | 3.11 | 121.80 | 10.72 | |
| MC-2053 |  |
602.78 | 7 | 1 | 5.15 | 93.23 | 12.42 | |
| MC-2058 |  |
541.69 | 8 | 1 | 3.44 | 110.03 | 10.73 | |
| MC-2091 |  |
500.64 | 5 | 2 | 3.66 | 83.56 | 10.07 | |
| MC-2097 |  |
467.61 | 5 | 3 | 2.80 | 90.90 | 10.38 | |
| MC-2133 |  |
495.66 | 5 | 2 | 3.85 | 82.11 | 11.23 | |
| MC-2134 |  |
479.62 | 5 | 1 | 3.16 | 71.11 | 9.55 | |
| MC-2276 |  |
439.56 | 5 | 3 | 2.02 | 90.90 | 9.53 | |
| MC-2279 |  |
489.62 | 5 | 3 | 3.26 | 99.35 | 9.10 | |
| MC-2290 |  |
417.59 | 4 | 1 | 3.38 | 61.88 | 10.14 | |
| MC-2351 |  |
564.73 | 7 | 1 | 3.63 | 83.58 | 9.88 | |
| MC-2354 |  |
552.12 | 6 | 2 | 4.19 | 88.49 | 10.39 | |
| MC-2356 |  |
529.68 | 5 | 2 | 4.37 | 79.90 | 10.93 | |
| MC-2393 |  |
517.67 | 6 | 2 | 3.54 | 88.49 | 9.92 | |
| MC-2424 |  |
533.76 | 4 | 2 | 5.43 | 70.67 | 11.25 | |
| MC-2426 |  |
549.64 | 5 | 2 | 4.61 | 90.56 | 9.53 | |
| MC-2474 |  |
465.64 | 4 | 2 | 4.07 | 70.67 | 10.42 | |
| MC-2488 |  |
550.75 | 7 | 1 | 3.69 | 90.90 | 10.36 | |
| MC-2504 |  |
545.73 | 5 | 2 | 4.79 | 90.56 | 9.37 | |
| MC-2509 |  |
495.66 | 5 | 3 | 3.23 | 90.90 | 11.23 | |
| MC-2523 |  |
449.60 | 4 | 2 | 3.58 | 70.67 | 8.36 | |
| MC-2534 |  |
472.03 | 4 | 2 | 4.80 | 70.67 | 9.58 | |
| MC-2566 |  |
452.60 | 5 | 2 | 3.85 | 83.56 | 9.24 | |
| MC-2578 |  |
556.73 | 6 | 2 | 2.45 | 108.05 | 10.75 | |
| MC-2580 |  |
525.69 | 6 | 2 | 3.31 | 99.79 | 9.44 | |
| MC-2627 |  |
536.72 | 7 | 1 | 3.38 | 90.90 | 10.14 | |
| MC-2630 |  |
565.76 | 6 | 2 | 5.18 | 89.13 | 11.31 | |
| MC-2644 |  |
507.68 | 6 | 1 | 3.25 | 78.01 | 9.77 | |
| MC-2665 |  |
506.67 | 6 | 2 | 3.73 | 83.56 | 9.87 | |
| MC-2682 |  |
447.62 | 5 | 3 | 2.79 | 90.90 | 12.13 | |
| MC-2718 |  |
535.71 | 7 | 2 | 4.20 | 96.45 | 10.23 | |
| MC-2738 |  |
445.60 | 5 | 2 | 2.49 | 82.11 | 9.36 | |
| MC-2781 |  |
575.71 | 7 | 2 | 4.25 | 98.36 | 11.46 | |
| MC-2784 |  |
449.60 | 4 | 2 | 3.44 | 70.67 | 8.36 | |
| MC-2866 |  |
582.73 | 8 | 3 | 2.30 | 134.66 | 10.74 | |
| MC-2878 |  |
603.74 | 6 | 1 | 5.60 | 80.34 | 10.72 | |
| MC-2896 |  |
489.62 | 5 | 3 | 2.99 | 99.35 | 9.50 | |
| MC-2907 |  |
584.76 | 6 | 2 | 4.06 | 83.14 | 11.59 | |
| MC-2964 |  |
564.78 | 7 | 1 | 4.08 | 90.90 | 10.96 | |
| MC-2983 |  |
554.74 | 8 | 1 | 3.15 | 101.82 | 11.35 | |
| MC-3006 |  |
630.83 | 6 | 1 | 4.35 | 99.26 | 12.17 | |
| MC-3013 |  |
438.57 | 5 | 2 | 3.54 | 83.56 | 9.04 | |
| MC-3070 |  |
545.73 | 5 | 2 | 4.79 | 90.56 | 9.37 | |
| MC-3086 |  |
567.68 | 6 | 2 | 4.43 | 88.49 | 10.46 | |
| MC-3134 |  |
567.77 | 4 | 1 | 5.78 | 61.88 | 11.05 | |
| MC-3135 |  |
453.58 | 5 | 3 | 2.41 | 90.90 | 10.20 | |
| MC-3170 |  |
495.66 | 5 | 2 | 3.53 | 82.11 | 11.23 | |
| MC-3178 |  |
551.73 | 6 | 2 | 4.94 | 89.13 | 9.95 | |
| MC-3229 |  |
417.59 | 4 | 2 | 3.28 | 70.67 | 10.14 | |
| MC-3237 |  |
452.60 | 5 | 2 | 3.85 | 83.56 | 9.24 | |
| MC-3246 |  |
578.74 | 6 | 3 | 2.92 | 130.83 | 10.89 | |
| MC-3279 |  |
559.71 | 6 | 2 | 4.25 | 89.13 | 12.04 | |
| MC-3302 |  |
577.81 | 6 | 1 | 4.84 | 78.01 | 12.05 | |
| MC-3308 |  |
519.73 | 4 | 1 | 5.13 | 61.88 | 10.62 | |
| MC-3309 |  |
515.68 | 5 | 2 | 4.00 | 108.30 | 10.31 | |
| MC-3311 |  |
564.78 | 7 | 1 | 3.85 | 90.90 | 11.36 | |
| MC-3347 |  |
541.69 | 8 | 1 | 3.44 | 110.03 | 10.73 | |
| MC-3358 |  |
508.67 | 7 | 1 | 2.65 | 90.90 | 9.71 | |
| MC-3374 |  |
444.58 | 5 | 2 | 1.47 | 90.98 | 8.90 | |
| MC-3377 |  |
567.77 | 4 | 1 | 5.92 | 61.88 | 11.05 |
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