MC-4471
| Name | |||
|---|---|---|---|
| Unique ID | MC-4471 | ||
| Original ID | CHEMBL3121045 (Jiang et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | QDNJIOAIJTYNRL-RBJTUDSYSA-N | ||
| Isomeric SMILES | CN(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2 | ||
| SMILES (Ring) | C1=CCCNCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 2 | ||
| Unit | |||
| Standardized Value | 2.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 716.86 | NRotB | 5 |
| HBA | 9 | Kier Index (Φ) | 10.82 |
| HBD | 3 | AR | 0.40 |
| cLogP | 2.32 | Fsp3 | 0.62 |
| TPSA (Å2) | 183.76 | MRS | 15 |
| 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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