MC-2211
Name | |||
---|---|---|---|
Unique ID | MC-2211 | ||
Original ID | BAS_52203798 (Rzepiela et al., 2022) | ||
Common Name | |||
Structure Representations | |||
InchiKey | ARWAWZNKWQPYRL-UHFFFAOYSA-N | ||
Isomeric SMILES | CC(C)NC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 | ||
SMILES (Ring) | C1=COCCCCCNCCNC1 | ||
Permeability | |||
Assay | PAMPA | ||
Endpoint | Log Peff | ||
Value | -5.197 | ||
Unit | |||
Standardized Value | -5.20 | ||
Molecule Descriptors | |||
MW (Da) | 423.56 | NRotB | 4 |
HBA | 4 | Kier Index (Φ) | 8.47 |
HBD | 2 | AR | 0.23 |
cLogP | 3.51 | Fsp3 | 0.44 |
TPSA (Å2) | 70.67 | 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-0233 | ![]() |
554.74 | 5 | 2 | 4.76 | 73.91 | 10.41 | |
MC-0765 | ![]() |
432.56 | 6 | 1 | 1.34 | 74.35 | 8.97 | |
MC-0834 | ![]() |
460.62 | 6 | 1 | 2.12 | 74.35 | 9.81 | |
MC-0876 | ![]() |
532.73 | 5 | 1 | 4.46 | 65.12 | 9.89 | |
MC-0886 | ![]() |
431.58 | 5 | 1 | 2.82 | 71.11 | 9.00 | |
MC-0919 | ![]() |
478.64 | 5 | 2 | 3.19 | 73.91 | 9.14 | |
MC-0979 | ![]() |
431.56 | 6 | 1 | 3.10 | 80.76 | 8.07 | |
MC-0986 | ![]() |
424.54 | 4 | 1 | 3.64 | 67.87 | 8.33 | |
MC-0992 | ![]() |
449.60 | 4 | 2 | 4.04 | 70.67 | 8.36 | |
MC-0995 | ![]() |
467.61 | 5 | 3 | 3.11 | 90.90 | 9.91 | |
MC-1009 | ![]() |
428.53 | 6 | 1 | 2.77 | 85.69 | 8.75 | |
MC-1014 | ![]() |
499.66 | 4 | 1 | 4.68 | 61.88 | 9.72 | |
MC-1050 | ![]() |
428.50 | 4 | 1 | 3.48 | 67.87 | 8.27 | |
MC-1052 | ![]() |
508.66 | 6 | 1 | 2.77 | 74.35 | 10.34 | |
MC-1071 | ![]() |
410.51 | 4 | 1 | 3.34 | 67.87 | 8.12 | |
MC-1080 | ![]() |
374.48 | 4 | 1 | 2.89 | 67.87 | 6.96 | |
MC-1092 | ![]() |
418.53 | 5 | 1 | 3.05 | 77.10 | 8.81 | |
MC-1098 | ![]() |
424.54 | 4 | 1 | 3.64 | 67.87 | 8.33 | |
MC-1115 | ![]() |
437.58 | 4 | 1 | 3.85 | 61.88 | 9.11 | |
MC-1136 | ![]() |
472.59 | 5 | 2 | 4.32 | 83.56 | 8.46 | |
MC-1140 | ![]() |
439.56 | 5 | 1 | 3.51 | 80.76 | 9.35 | |
MC-1225 | ![]() |
465.55 | 7 | 1 | 2.93 | 98.58 | 7.95 | |
MC-1227 | ![]() |
418.53 | 5 | 1 | 3.05 | 77.10 | 8.81 | |
MC-1253 | ![]() |
424.54 | 4 | 1 | 3.73 | 67.87 | 8.76 | |
MC-1259 | ![]() |
435.57 | 4 | 1 | 3.60 | 61.88 | 7.78 | |
MC-1303 | ![]() |
464.61 | 5 | 1 | 2.76 | 65.12 | 8.55 | |
MC-1309 | ![]() |
454.57 | 5 | 1 | 3.73 | 77.10 | 9.42 | |
MC-1333 | ![]() |
402.54 | 4 | 1 | 3.67 | 67.87 | 8.20 | |
MC-1336 | ![]() |
454.57 | 5 | 1 | 3.73 | 77.10 | 9.42 | |
MC-1351 | ![]() |
402.54 | 4 | 1 | 3.67 | 67.87 | 8.20 | |
MC-1366 | ![]() |
527.67 | 6 | 1 | 3.72 | 78.01 | 9.06 | |
MC-1384 | ![]() |
429.52 | 6 | 1 | 2.94 | 93.90 | 7.92 | |
MC-1416 | ![]() |
456.59 | 6 | 1 | 3.08 | 85.69 | 8.74 | |
MC-1422 | ![]() |
456.54 | 6 | 1 | 3.18 | 86.33 | 9.23 | |
MC-1459 | ![]() |
378.47 | 5 | 1 | 2.13 | 77.10 | 8.91 | |
MC-1489 | ![]() |
465.59 | 5 | 2 | 3.28 | 79.90 | 8.93 | |
MC-1503 | ![]() |
444.96 | 4 | 1 | 3.99 | 67.87 | 8.59 | |
MC-1526 | ![]() |
492.66 | 5 | 1 | 3.53 | 65.12 | 9.36 | |
MC-1572 | ![]() |
417.55 | 5 | 1 | 2.58 | 71.11 | 8.81 | |
MC-1605 | ![]() |
485.63 | 4 | 1 | 4.64 | 61.88 | 9.11 | |
MC-1647 | ![]() |
449.55 | 5 | 1 | 3.90 | 72.80 | 7.17 | |
MC-1659 | ![]() |
479.62 | 5 | 2 | 3.21 | 82.11 | 9.14 | |
MC-1670 | ![]() |
484.59 | 6 | 1 | 3.74 | 86.33 | 10.07 | |
MC-1681 | ![]() |
360.45 | 4 | 1 | 2.50 | 67.87 | 6.36 | |
MC-1730 | ![]() |
445.52 | 7 | 1 | 2.72 | 103.13 | 8.77 | |
MC-1740 | ![]() |
515.65 | 5 | 2 | 4.00 | 82.11 | 10.30 | |
MC-1857 | ![]() |
400.48 | 6 | 1 | 1.99 | 85.69 | 7.49 | |
MC-1863 | ![]() |
491.63 | 5 | 2 | 3.50 | 82.11 | 7.87 | |
MC-1864 | ![]() |
456.54 | 6 | 1 | 3.18 | 86.33 | 9.23 | |
MC-1896 | ![]() |
334.42 | 4 | 1 | 2.11 | 67.87 | 6.90 | |
MC-1900 | ![]() |
493.65 | 5 | 2 | 3.60 | 82.11 | 9.76 | |
MC-1917 | ![]() |
451.61 | 4 | 2 | 4.29 | 70.67 | 9.76 | |
MC-1946 | ![]() |
376.50 | 4 | 1 | 3.14 | 67.87 | 8.42 | |
MC-2004 | ![]() |
411.50 | 5 | 1 | 2.73 | 80.76 | 8.06 | |
MC-2029 | ![]() |
421.54 | 4 | 2 | 3.26 | 70.67 | 7.20 | |
MC-2042 | ![]() |
437.58 | 4 | 2 | 3.75 | 70.67 | 9.11 | |
MC-2154 | ![]() |
428.53 | 6 | 1 | 2.46 | 85.69 | 8.32 | |
MC-2157 | ![]() |
428.53 | 6 | 1 | 2.46 | 85.69 | 8.32 | |
MC-2162 | ![]() |
479.62 | 5 | 2 | 3.21 | 82.11 | 9.14 | |
MC-2286 | ![]() |
440.54 | 5 | 1 | 3.34 | 77.10 | 8.78 | |
MC-2303 | ![]() |
364.44 | 5 | 1 | 1.74 | 77.10 | 8.21 | |
MC-2361 | ![]() |
426.51 | 5 | 1 | 3.42 | 77.10 | 8.15 | |
MC-2436 | ![]() |
390.52 | 4 | 1 | 3.53 | 67.87 | 8.15 | |
MC-2564 | ![]() |
472.56 | 5 | 1 | 4.09 | 77.10 | 10.00 | |
MC-2646 | ![]() |
449.55 | 5 | 1 | 3.75 | 72.80 | 7.50 | |
MC-2684 | ![]() |
440.54 | 5 | 1 | 3.48 | 77.10 | 8.78 | |
MC-2760 | ![]() |
406.52 | 6 | 1 | 2.91 | 77.10 | 8.76 | |
MC-2785 | ![]() |
442.56 | 6 | 1 | 2.77 | 85.69 | 8.53 | |
MC-2811 | ![]() |
468.48 | 6 | 1 | 3.01 | 85.69 | 8.18 | |
MC-2812 | ![]() |
467.61 | 5 | 3 | 3.26 | 90.90 | 10.88 | |
MC-2843 | ![]() |
454.52 | 6 | 1 | 3.06 | 86.33 | 7.54 | |
MC-2854 | ![]() |
428.53 | 6 | 1 | 2.69 | 85.69 | 8.32 | |
MC-2987 | ![]() |
465.59 | 5 | 2 | 2.96 | 82.11 | 8.55 | |
MC-2989 | ![]() |
429.52 | 7 | 1 | 2.00 | 98.58 | 7.86 | |
MC-3025 | ![]() |
377.48 | 5 | 1 | 1.65 | 71.11 | 8.38 | |
MC-3082 | ![]() |
528.66 | 7 | 1 | 3.12 | 90.90 | 9.01 | |
MC-3091 | ![]() |
428.53 | 6 | 1 | 2.77 | 85.69 | 8.75 | |
MC-3111 | ![]() |
439.56 | 5 | 3 | 2.48 | 90.90 | 9.07 | |
MC-3125 | ![]() |
429.52 | 7 | 1 | 2.16 | 98.58 | 8.69 | |
MC-3179 | ![]() |
401.47 | 7 | 1 | 1.38 | 98.58 | 7.43 | |
MC-3255 | ![]() |
469.58 | 6 | 3 | 1.79 | 102.34 | 9.88 | |
MC-3280 | ![]() |
455.56 | 6 | 4 | 1.45 | 111.13 | 9.68 | |
MC-3299 | ![]() |
464.57 | 5 | 2 | 1.94 | 90.98 | 8.14 | |
MC-3301 | ![]() |
424.54 | 4 | 1 | 3.64 | 67.87 | 8.33 | |
MC-3355 | ![]() |
505.62 | 6 | 4 | 2.42 | 119.58 | 9.67 | |
MC-3372 | ![]() |
494.64 | 6 | 2 | 2.12 | 85.35 | 9.72 | |
MC-3378 | ![]() |
437.54 | 5 | 2 | 2.18 | 82.11 | 7.40 | |
MC-3380 | ![]() |
465.59 | 5 | 2 | 2.96 | 82.11 | 8.55 | |
MC-3386 | ![]() |
539.72 | 4 | 1 | 5.60 | 61.88 | 9.86 |
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