MC-4488
| Name | |||
|---|---|---|---|
| Unique ID | MC-4488 | ||
| Original ID | CHEMBL4439729 (Corte et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | IIOAXJCWOUJGEJ-SHDBFIDLSA-N | ||
| Isomeric SMILES | Clc1cc(\C=C\C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(NC(OC)=O)ccc3-c3cc2ncc3)c(-n2nnnc2)cc1 | ||
| SMILES (Ring) | 0 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 38 | ||
| Unit | nm/s | ||
| Standardized Value | -5.42 | ||
| Molecule Descriptors | |||
| MW (Da) | 715.09 | NRotB | 5 |
| HBA | 10 | Kier Index (Φ) | 12.22 |
| HBD | 4 | AR | 0.25 |
| cLogP | 5.82 | Fsp3 | 0.25 |
| 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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