MC-4593
| Name | |||
|---|---|---|---|
| Unique ID | MC-4593 | ||
| Original ID | T2 (Nielsen et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CMPRQXQYHZAMNF-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C1C[C@H]2CC[C@@H](CC2)NC(=O)CCSCc2ccc(cc2)CSCCNC(=O)[C@H](CNC(=O)c2ccc(Cl)s2)N1 | ||
| SMILES (Ring) | C1=CCSCCCNCCCCCCNCCNCCSCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Peff | ||
| Value | 6.37 ± 0.12 | ||
| Unit | |||
| Standardized Value | -6.37 | ||
| Molecule Descriptors | |||
| MW (Da) | 637.29 | NRotB | 3 |
| HBA | 7 | Kier Index (Φ) | 12.71 |
| HBD | 4 | AR | 0.38 |
| cLogP | 3.77 | Fsp3 | 0.62 |
| TPSA (Å2) | 116.40 | MRS | 24 |
| 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; | |||
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