MC-4510
| Name | |||
|---|---|---|---|
| Unique ID | MC-4510 | ||
| Original ID | CHEMBL3356714 (Lampa et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | GKQOINRSDGCLBX-SYCLOSHESA-N | ||
| Isomeric SMILES | COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C/CCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1 | ||
| SMILES (Ring) | C1=CCCCSNCCCNCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.35 ± 0.12 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.46 | ||
| Molecule Descriptors | |||
| MW (Da) | 826.97 | NRotB | 6 |
| HBA | 11 | Kier Index (Φ) | 15.16 |
| HBD | 4 | AR | 0.43 |
| cLogP | 6.99 | Fsp3 | 0.35 |
| TPSA (Å2) | 204.01 | MRS | 21 |
| 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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