MC-3985
| Name | |||
|---|---|---|---|
| Unique ID | MC-3985 | ||
| Original ID | CHEMBL1644464 (Sund et al., 2011) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NUOROLSRIMMSEX-WUPFMNCUSA-N | ||
| Isomeric SMILES | CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C | ||
| SMILES (Ring) | C1=CCNCC=CCCOCCNCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 2 | ||
| Unit | |||
| Standardized Value | 2.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 692.88 | NRotB | 10 |
| HBA | 7 | Kier Index (Φ) | 12.59 |
| HBD | 4 | AR | 0.40 |
| cLogP | 4.03 | Fsp3 | 0.43 |
| TPSA (Å2) | 154.14 | MRS | 15 |
| 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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