MC-4479
| Name | |||
|---|---|---|---|
| Unique ID | MC-4479 | ||
| Original ID | CHEMBL4166066 (Mackman et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NAZYMPHOHGNNBB-KGFCCAPBSA-N | ||
| Isomeric SMILES | CO[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2cccc(c2)/C=C/CC[C@H]1C | ||
| SMILES (Ring) | C1=CCCCCCNCCNCCNNCCOCC=CC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 12 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.92 | ||
| Molecule Descriptors | |||
| MW (Da) | 556.70 | NRotB | 2 |
| HBA | 7 | Kier Index (Φ) | 11.27 |
| HBD | 3 | AR | 0.27 |
| cLogP | 2.89 | Fsp3 | 0.60 |
| TPSA (Å2) | 126.07 | MRS | 22 |
| 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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