MC-4245
| Name | |||
|---|---|---|---|
| Unique ID | MC-4245 | ||
| Original ID | CHEMBL436746 (Liederer et al., 2006) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CQTYKIZQGJDXFK-ULBASCLCSA-N | ||
| Isomeric SMILES | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O | ||
| SMILES (Ring) | C1=CCNCCNCCNCCNCCNCCOCOCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.96 | ||
| Unit | 10^7cm/s | ||
| Standardized Value | -7.02 | ||
| Molecule Descriptors | |||
| MW (Da) | 727.82 | NRotB | 6 |
| HBA | 9 | Kier Index (Φ) | 14.52 |
| HBD | 6 | AR | 0.65 |
| cLogP | 1.90 | Fsp3 | 0.33 |
| TPSA (Å2) | 201.26 | MRS | 23 |
| 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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