MC-4362
| Name | |||
|---|---|---|---|
| Unique ID | MC-4362 | ||
| Original ID | CHEMBL5091151 (Kostrun et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VNLPQMPZBKMSNG-VDQMOLMXSA-N | ||
| Isomeric SMILES | CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H](Cc3ccc(NC(=O)[C@H](Cc4ccccc4Cl)NC(=O)Cc4ccccc4)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O | ||
| SMILES (Ring) | C1CCCCNCCCNCCNCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 0.8 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.10 | ||
| Molecule Descriptors | |||
| MW (Da) | 1163.89 | NRotB | 16 |
| HBA | 14 | Kier Index (Φ) | 23.50 |
| HBD | 7 | AR | 0.53 |
| cLogP | 5.43 | Fsp3 | 0.63 |
| TPSA (Å2) | 246.79 | MRS | 17 |
| 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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