MC-4149
| Name | |||
|---|---|---|---|
| Unique ID | MC-4149 | ||
| Original ID | CHEMBL3883423 (Li et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OSLSJEGJCLYVFN-NSCUHMNNSA-N | ||
| Isomeric SMILES | Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCCO2 | ||
| SMILES (Ring) | C1=CCCOCCCNC=CCNCC=COCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp | ||
| Value | 1 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 527.63 | NRotB | 2 |
| HBA | 9 | Kier Index (Φ) | 8.20 |
| HBD | 2 | AR | 0.15 |
| cLogP | 3.89 | Fsp3 | 0.31 |
| TPSA (Å2) | 122.11 | MRS | 20 |
| 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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