MC-4523
| Name | |||
|---|---|---|---|
| Unique ID | MC-4523 | ||
| Original ID | CHEMBL3634394 (Parsy et al., 2015) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YEPBUHWNLNKZBW-FDVAVYTKSA-N | ||
| Isomeric SMILES | COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C | ||
| SMILES (Ring) | C1=CCCNCCNCNCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 2.7 | ||
| Unit | |||
| Standardized Value | 2.70 | ||
| Molecule Descriptors | |||
| MW (Da) | 804.91 | NRotB | 7 |
| HBA | 10 | Kier Index (Φ) | 10.05 |
| HBD | 2 | AR | 0.64 |
| cLogP | 5.57 | Fsp3 | 0.54 |
| TPSA (Å2) | 196.75 | MRS | 14 |
| 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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