MC-4452
| Name | |||
|---|---|---|---|
| Unique ID | MC-4452 | ||
| Original ID | CHEMBL4444690 (Corte et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YWJXGSTUQDCHQU-VUSNKYKASA-N | ||
| Isomeric SMILES | CC[C@@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2NC1=O | ||
| SMILES (Ring) | C1=CCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 15 | ||
| Unit | nm/s | ||
| Standardized Value | -5.82 | ||
| Molecule Descriptors | |||
| MW (Da) | 615.09 | NRotB | 6 |
| HBA | 9 | Kier Index (Φ) | 9.60 |
| HBD | 3 | AR | 0.25 |
| cLogP | 5.58 | Fsp3 | 0.26 |
| TPSA (Å2) | 153.02 | MRS | 12 |
| 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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