MC-4338
| Name | |||
|---|---|---|---|
| Unique ID | MC-4338 | ||
| Original ID | CHEMBL5074843 (Zhang et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | RDZIPDHEUKVJNQ-YTCPBCGMSA-N | ||
| Isomeric SMILES | O=C1CCCCCCCCOC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1 | ||
| SMILES (Ring) | C1CCCCNCCNCCOCCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 260 | ||
| Unit | nm/s | ||
| Standardized Value | -4.58 | ||
| Molecule Descriptors | |||
| MW (Da) | 594.73 | NRotB | 6 |
| HBA | 5 | Kier Index (Φ) | 12.51 |
| HBD | 3 | AR | 0.38 |
| cLogP | 3.93 | Fsp3 | 0.52 |
| TPSA (Å2) | 116.84 | MRS | 16 |
| 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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