MC-4657
| Name | |||
|---|---|---|---|
| Unique ID | MC-4657 | ||
| Original ID | 29a (Tang et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MILYKLXTMFVKOC-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC1(C)CNC(=O)[C@@H]2C[C@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc1ccccc1)C4(C)C)C(=O)N2 | ||
| SMILES (Ring) | C1CCCNCCNCCCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.05 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -7.30 | ||
| Molecule Descriptors | |||
| MW (Da) | 578.67 | NRotB | 3 |
| HBA | 7 | Kier Index (Φ) | 7.64 |
| HBD | 4 | AR | 0.60 |
| cLogP | 0.82 | Fsp3 | 0.60 |
| TPSA (Å2) | 169.73 | 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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