MC-4337
| Name | |||
|---|---|---|---|
| Unique ID | MC-4337 | ||
| Original ID | CHEMBL5074481 (Xiao et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZYRZDVCTSBJOQD-GZNVFMSSSA-N | ||
| Isomeric SMILES | NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CC(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O | ||
| SMILES (Ring) | C1=CCCCNCCNCCNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 19.2 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.72 | ||
| Molecule Descriptors | |||
| MW (Da) | 652.79 | NRotB | 7 |
| HBA | 5 | Kier Index (Φ) | 11.26 |
| HBD | 5 | AR | 0.60 |
| cLogP | 4.06 | Fsp3 | 0.40 |
| TPSA (Å2) | 167.69 | MRS | 15 |
| 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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