MC-4459
| Name | |||
|---|---|---|---|
| Unique ID | MC-4459 | ||
| Original ID | CHEMBL4228116 (DeGoey et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ORQIJRNAUBJCDN-FWWYWRJJSA-N | ||
| Isomeric SMILES | Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)no1 | ||
| SMILES (Ring) | C1=CCCNCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp | ||
| Value | 5.4 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.27 | ||
| Molecule Descriptors | |||
| MW (Da) | 773.79 | NRotB | 7 |
| HBA | 11 | Kier Index (Φ) | 9.86 |
| HBD | 3 | AR | 0.40 |
| cLogP | 3.10 | Fsp3 | 0.51 |
| TPSA (Å2) | 202.79 | 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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