MC-4285
| Name | |||
|---|---|---|---|
| Unique ID | MC-4285 | ||
| Original ID | CHEMBL4537790 (Engelhardt et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | AIQBYZOTCIQTGW-HXUWFJFHSA-N | ||
| Isomeric SMILES | Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21 | ||
| SMILES (Ring) | C1=CCN=CNCCCCCOC=CC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 5.3 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.28 | ||
| Molecule Descriptors | |||
| MW (Da) | 542.69 | NRotB | 2 |
| HBA | 9 | Kier Index (Φ) | 7.29 |
| HBD | 1 | AR | 0.00 |
| cLogP | 3.77 | Fsp3 | 0.47 |
| TPSA (Å2) | 91.12 | 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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