MC-3487
| Name | |||
|---|---|---|---|
| Unique ID | MC-3487 | ||
| Original ID | CHEMBL4168950 (Mackman et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XCZDYKRNHKYRTQ-HQHUNAKVSA-N | ||
| Isomeric SMILES | CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O | ||
| SMILES (Ring) | C1=CCCNCCNCCNNCCOCC=NC=CC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 21 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.68 | ||
| Molecule Descriptors | |||
| MW (Da) | 549.67 | NRotB | 1 |
| HBA | 7 | Kier Index (Φ) | 8.58 |
| HBD | 3 | AR | 0.36 |
| cLogP | 3.03 | Fsp3 | 0.50 |
| TPSA (Å2) | 129.73 | 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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