MC-4421
| Name | |||
|---|---|---|---|
| Unique ID | MC-4421 | ||
| Original ID | CHEMBL595016 (Lerchner et al., 2010) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | HWLAFZXKYIUVHI-SZAHLOSFSA-N | ||
| Isomeric SMILES | CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2 | ||
| SMILES (Ring) | C1=COCCCCNC=CCCNCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 0.95 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.02 | ||
| Molecule Descriptors | |||
| MW (Da) | 636.86 | NRotB | 10 |
| HBA | 7 | Kier Index (Φ) | 12.27 |
| HBD | 4 | AR | 0.19 |
| cLogP | 5.06 | Fsp3 | 0.46 |
| TPSA (Å2) | 128.38 | MRS | 16 |
| 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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