MC-4500
| Name | |||
|---|---|---|---|
| Unique ID | MC-4500 | ||
| Original ID | CHEMBL4438562 (Clark et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YMEHWISYYMKMFO-WOMRJYOTSA-N | ||
| Isomeric SMILES | COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1 | ||
| SMILES (Ring) | C1=CCCCNCCCN=CCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 309 | ||
| Unit | nm/s | ||
| Standardized Value | -4.51 | ||
| Molecule Descriptors | |||
| MW (Da) | 548.04 | NRotB | 3 |
| HBA | 5 | Kier Index (Φ) | 7.97 |
| HBD | 3 | AR | 0.23 |
| cLogP | 6.03 | Fsp3 | 0.31 |
| TPSA (Å2) | 116.42 | 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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