MC-4569
| Name | |||
|---|---|---|---|
| Unique ID | MC-4569 | ||
| Original ID | CHEMBL391991 (Hess et al., 2007) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ODVCMJHRYJAFIA-IZLXSDGUSA-N | ||
| Isomeric SMILES | NC(=O)[C@H](Cc1ccccc1)N1CCNCCNC(=O)CCCCCN[C@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)NCC1=O | ||
| SMILES (Ring) | C1CCCNCCNCCNCCNCCNCCNCCNCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 6.8±1.09 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.17 | ||
| Molecule Descriptors | |||
| MW (Da) | 664.81 | NRotB | 6 |
| HBA | 8 | Kier Index (Φ) | 16.57 |
| HBD | 7 | AR | 0.60 |
| cLogP | -1.26 | Fsp3 | 0.47 |
| TPSA (Å2) | 203.86 | MRS | 25 |
| 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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