MC-1028
| Name | |||
|---|---|---|---|
| Unique ID | MC-1028 | ||
| Original ID | BAS_52206324 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OBJHVDXAEVWFKD-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC1(C)CCCN(CC(=O)NCCc2c[nH]cn2)Cc2cccnc2Oc2ccccc2OC1 | ||
| SMILES (Ring) | C1CCNCCCOCCOCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -6.229 | ||
| Unit | |||
| Standardized Value | -6.23 | ||
| Molecule Descriptors | |||
| MW (Da) | 463.58 | NRotB | 5 |
| HBA | 6 | Kier Index (Φ) | 7.80 |
| HBD | 2 | AR | 0.00 |
| cLogP | 3.96 | Fsp3 | 0.42 |
| TPSA (Å2) | 92.37 | 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-0230 |  |
480.65 | 6 | 1 | 4.48 | 66.93 | 8.99 | |
| MC-0349 |  |
556.75 | 6 | 1 | 6.18 | 66.93 | 9.91 | |
| MC-0592 |  |
466.63 | 6 | 1 | 4.09 | 66.93 | 8.40 | |
| MC-0694 |  |
480.65 | 6 | 1 | 4.33 | 66.93 | 8.63 | |
| MC-0723 |  |
471.62 | 4 | 2 | 4.02 | 60.18 | 7.91 | |
| MC-0738 |  |
440.59 | 6 | 1 | 3.55 | 66.93 | 8.47 | |
| MC-0778 |  |
480.65 | 6 | 1 | 4.48 | 66.93 | 8.63 | |
| MC-0802 |  |
480.65 | 6 | 1 | 4.48 | 66.93 | 8.99 | |
| MC-0954 |  |
425.55 | 5 | 2 | 2.08 | 69.41 | 8.13 | |
| MC-0955 |  |
409.55 | 4 | 2 | 2.84 | 60.18 | 7.19 | |
| MC-0985 |  |
417.51 | 5 | 1 | 4.85 | 64.97 | 7.36 | |
| MC-1033 |  |
509.68 | 8 | 1 | 5.17 | 89.47 | 8.53 | |
| MC-1035 |  |
531.70 | 7 | 0 | 5.79 | 72.72 | 8.50 | |
| MC-1047 |  |
546.71 | 7 | 0 | 6.37 | 80.93 | 8.74 | |
| MC-1053 |  |
517.63 | 7 | 1 | 4.96 | 82.15 | 7.98 | |
| MC-1059 |  |
435.96 | 4 | 1 | 5.67 | 55.74 | 7.40 | |
| MC-1063 |  |
417.51 | 5 | 1 | 4.98 | 64.97 | 7.00 | |
| MC-1154 |  |
425.57 | 5 | 1 | 4.65 | 63.69 | 7.91 | |
| MC-1159 |  |
417.51 | 5 | 1 | 4.98 | 64.97 | 7.00 | |
| MC-1172 |  |
423.56 | 5 | 1 | 4.40 | 63.69 | 6.76 | |
| MC-1212 |  |
419.50 | 4 | 1 | 5.16 | 55.74 | 7.11 | |
| MC-1230 |  |
530.67 | 7 | 0 | 5.58 | 77.02 | 8.31 | |
| MC-1257 |  |
477.56 | 7 | 1 | 5.00 | 83.43 | 8.27 | |
| MC-1261 |  |
530.67 | 7 | 0 | 4.88 | 76.90 | 8.02 | |
| MC-1311 |  |
463.58 | 7 | 1 | 3.89 | 81.51 | 7.80 | |
| MC-1324 |  |
489.62 | 6 | 1 | 5.20 | 72.92 | 8.44 | |
| MC-1414 |  |
453.58 | 6 | 1 | 3.86 | 75.13 | 7.50 | |
| MC-1446 |  |
546.71 | 7 | 0 | 6.60 | 80.93 | 8.45 | |
| MC-1461 |  |
559.76 | 7 | 0 | 6.11 | 72.72 | 8.97 | |
| MC-1493 |  |
401.51 | 4 | 1 | 5.28 | 55.74 | 6.60 | |
| MC-1537 |  |
507.68 | 6 | 0 | 5.29 | 64.13 | 8.30 | |
| MC-1538 |  |
530.67 | 7 | 0 | 5.58 | 77.02 | 8.31 | |
| MC-1546 |  |
541.70 | 7 | 0 | 5.85 | 80.68 | 7.69 | |
| MC-1560 |  |
531.70 | 7 | 0 | 5.79 | 72.72 | 8.50 | |
| MC-1561 |  |
542.68 | 6 | 1 | 5.32 | 84.00 | 8.65 | |
| MC-1661 |  |
435.96 | 4 | 1 | 5.67 | 55.74 | 7.40 | |
| MC-1671 |  |
530.67 | 7 | 0 | 5.58 | 77.02 | 8.31 | |
| MC-1716 |  |
518.66 | 8 | 1 | 4.51 | 94.40 | 8.22 | |
| MC-1738 |  |
555.72 | 7 | 0 | 6.16 | 80.68 | 7.93 | |
| MC-1750 |  |
503.64 | 6 | 1 | 5.34 | 72.92 | 9.14 | |
| MC-1778 |  |
474.60 | 6 | 1 | 4.63 | 76.58 | 8.32 | |
| MC-1825 |  |
526.08 | 7 | 1 | 5.16 | 81.51 | 8.71 | |
| MC-1839 |  |
460.58 | 6 | 1 | 5.22 | 76.58 | 7.43 | |
| MC-1851 |  |
558.72 | 7 | 1 | 5.02 | 76.16 | 9.88 | |
| MC-1893 |  |
515.65 | 6 | 1 | 5.52 | 72.92 | 7.84 | |
| MC-1921 |  |
425.57 | 5 | 0 | 4.74 | 54.90 | 7.91 | |
| MC-2008 |  |
481.64 | 6 | 1 | 4.50 | 75.13 | 8.63 | |
| MC-2069 |  |
480.63 | 7 | 1 | 4.69 | 76.58 | 8.13 | |
| MC-2130 |  |
552.70 | 7 | 2 | 3.88 | 123.85 | 9.21 | |
| MC-2145 |  |
545.72 | 6 | 1 | 6.63 | 72.92 | 9.69 | |
| MC-2152 |  |
481.62 | 8 | 1 | 4.35 | 89.47 | 7.74 | |
| MC-2185 |  |
489.62 | 6 | 1 | 5.20 | 72.92 | 8.44 | |
| MC-2209 |  |
518.66 | 7 | 0 | 5.73 | 80.93 | 7.98 | |
| MC-2237 |  |
423.46 | 4 | 1 | 5.25 | 55.74 | 6.72 | |
| MC-2243 |  |
496.65 | 7 | 0 | 3.66 | 67.37 | 9.18 | |
| MC-2309 |  |
452.60 | 6 | 0 | 3.65 | 58.14 | 7.50 | |
| MC-2336 |  |
460.58 | 6 | 1 | 4.59 | 76.58 | 7.75 | |
| MC-2345 |  |
410.52 | 6 | 1 | 3.10 | 68.21 | 7.52 | |
| MC-2369 |  |
552.68 | 7 | 1 | 6.38 | 85.81 | 9.11 | |
| MC-2445 |  |
491.64 | 7 | 1 | 4.50 | 81.51 | 8.25 | |
| MC-2473 |  |
467.61 | 6 | 1 | 4.42 | 72.92 | 8.40 | |
| MC-2497 |  |
480.61 | 6 | 1 | 3.61 | 84.00 | 8.23 | |
| MC-2498 |  |
427.54 | 6 | 1 | 3.64 | 72.92 | 8.26 | |
| MC-2511 |  |
353.47 | 4 | 1 | 4.43 | 55.74 | 6.47 | |
| MC-2512 |  |
503.64 | 6 | 1 | 5.59 | 72.92 | 9.01 | |
| MC-2551 |  |
467.61 | 6 | 1 | 4.11 | 75.13 | 8.06 | |
| MC-2576 |  |
519.64 | 7 | 1 | 5.21 | 82.15 | 9.07 | |
| MC-2590 |  |
460.58 | 6 | 1 | 4.59 | 76.58 | 7.75 | |
| MC-2610 |  |
530.69 | 7 | 1 | 3.42 | 101.07 | 9.04 | |
| MC-2633 |  |
503.64 | 6 | 1 | 5.24 | 72.92 | 9.01 | |
| MC-2634 |  |
517.64 | 5 | 0 | 6.32 | 54.90 | 7.93 | |
| MC-2666 |  |
535.71 | 8 | 0 | 5.59 | 80.68 | 8.24 | |
| MC-2779 |  |
355.44 | 5 | 1 | 3.42 | 64.97 | 6.84 | |
| MC-2800 |  |
491.68 | 5 | 0 | 6.06 | 54.90 | 7.80 | |
| MC-2807 |  |
495.57 | 5 | 1 | 5.47 | 63.69 | 8.15 | |
| MC-2882 |  |
388.47 | 5 | 1 | 4.81 | 68.63 | 6.00 | |
| MC-2894 |  |
549.67 | 8 | 1 | 5.22 | 91.38 | 9.71 | |
| MC-2931 |  |
485.62 | 7 | 2 | 3.78 | 93.15 | 9.89 | |
| MC-2951 |  |
473.62 | 5 | 1 | 5.23 | 63.69 | 8.37 | |
| MC-2970 |  |
460.58 | 6 | 1 | 4.59 | 76.58 | 7.75 | |
| MC-2977 |  |
427.54 | 6 | 2 | 3.37 | 83.92 | 8.26 | |
| MC-3005 |  |
489.62 | 6 | 1 | 5.07 | 72.92 | 8.79 | |
| MC-3035 |  |
391.48 | 6 | 1 | 4.15 | 73.56 | 5.74 | |
| MC-3053 |  |
395.50 | 5 | 1 | 4.20 | 64.97 | 6.97 | |
| MC-3085 |  |
473.62 | 5 | 1 | 5.50 | 63.69 | 8.03 | |
| MC-3104 |  |
465.55 | 8 | 1 | 3.88 | 102.61 | 7.42 | |
| MC-3121 |  |
533.62 | 8 | 1 | 4.93 | 91.38 | 8.07 | |
| MC-3137 |  |
491.61 | 5 | 1 | 5.37 | 63.69 | 8.54 | |
| MC-3191 |  |
494.04 | 5 | 1 | 5.84 | 63.69 | 8.26 | |
| MC-3223 |  |
413.52 | 6 | 2 | 2.98 | 83.92 | 7.65 | |
| MC-3241 |  |
519.66 | 5 | 1 | 6.11 | 63.69 | 8.67 | |
| MC-3293 |  |
519.66 | 5 | 1 | 6.11 | 63.69 | 8.67 | |
| MC-3368 |  |
487.64 | 5 | 1 | 5.54 | 63.69 | 8.60 | |
| MC-3375 |  |
554.74 | 6 | 1 | 6.34 | 68.62 | 8.64 | |
| MC-3383 |  |
506.65 | 7 | 1 | 5.38 | 89.72 | 8.82 | |
| MC-3387 |  |
508.06 | 5 | 1 | 5.89 | 63.69 | 8.84 |
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