MC-4531
| Name | |||
|---|---|---|---|
| Unique ID | MC-4531 | ||
| Original ID | CHEMBL3809940 (Cee et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ASZCABSVZBJTKA-GXJZLWQJSA-N | ||
| Isomeric SMILES | C/C1=C/C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1 | ||
| SMILES (Ring) | C1=CCNCN=CCCNCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 40 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.40 | ||
| Molecule Descriptors | |||
| MW (Da) | 359.43 | NRotB | 0 |
| HBA | 4 | Kier Index (Φ) | 3.53 |
| HBD | 3 | AR | 0.00 |
| cLogP | 3.52 | Fsp3 | 0.29 |
| TPSA (Å2) | 82.70 | MRS | 13 |
| 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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