MC-4114
| Name | |||
|---|---|---|---|
| Unique ID | MC-4114 | ||
| Original ID | CHEMBL3545363 (Randolph et al., 2020) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MLSQGNCUYAMAHD-ITNVBOSISA-N | ||
| Isomeric SMILES | CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O | ||
| SMILES (Ring) | C1=CCOCCOCNCCNCCOCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 5.2 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.28 | ||
| Molecule Descriptors | |||
| MW (Da) | 838.88 | NRotB | 6 |
| HBA | 11 | Kier Index (Φ) | 10.68 |
| HBD | 3 | AR | 0.33 |
| cLogP | 3.86 | Fsp3 | 0.63 |
| TPSA (Å2) | 195.22 | MRS | 18 |
| 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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