MC-4525
| Name | |||
|---|---|---|---|
| Unique ID | MC-4525 | ||
| Original ID | CHEMBL3628128 (Boy et al., 2015) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BROUITSZMXUBKS-QHCPKHFHSA-N | ||
| Isomeric SMILES | N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1 | ||
| SMILES (Ring) | C1=CNCCN=CNCCC=CCNCCNCCCCCCOC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 48 | ||
| Unit | nm/s | ||
| Standardized Value | -5.32 | ||
| Molecule Descriptors | |||
| MW (Da) | 561.51 | NRotB | 0 |
| HBA | 7 | Kier Index (Φ) | 10.09 |
| HBD | 4 | AR | 0.12 |
| cLogP | 4.07 | Fsp3 | 0.44 |
| TPSA (Å2) | 121.08 | MRS | 26 |
| 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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