MC-4273
| Name | |||
|---|---|---|---|
| Unique ID | MC-4273 | ||
| Original ID | CHEMBL4515221 (Stefanucci et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | USQMPMDHTLPUGB-SWZUWCQJSA-N | ||
| Isomeric SMILES | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC1=O | ||
| SMILES (Ring) | C1CCCNCCCNCCCCCNCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 5.8 | ||
| Unit | nm/s | ||
| Standardized Value | -6.24 | ||
| Molecule Descriptors | |||
| MW (Da) | 794.87 | NRotB | 9 |
| HBA | 8 | Kier Index (Φ) | 15.34 |
| HBD | 7 | AR | 0.53 |
| cLogP | 2.59 | Fsp3 | 0.42 |
| TPSA (Å2) | 222.81 | 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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