MC-4223
| Name | |||
|---|---|---|---|
| Unique ID | MC-4223 | ||
| Original ID | CHEMBL4167369 (Kaneda et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XGDTXJSPMVJEIK-LVAZOHBQSA-N | ||
| Isomeric SMILES | CCC[C@H](C)[C@@H](OC)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O1 | ||
| SMILES (Ring) | C1=CCOCCNCCNCCNCCNCCNCCOCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.82 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.09 | ||
| Molecule Descriptors | |||
| MW (Da) | 856.12 | NRotB | 12 |
| HBA | 10 | Kier Index (Φ) | 21.64 |
| HBD | 3 | AR | 0.63 |
| cLogP | 4.36 | Fsp3 | 0.67 |
| TPSA (Å2) | 189.75 | MRS | 24 |
| 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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