MC-4249
| Name | |||
|---|---|---|---|
| Unique ID | MC-4249 | ||
| Original ID | CHEMBL4438857 (Hopkins et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XFKQASUXPDNFBX-AQTRPPDQSA-N | ||
| Isomeric SMILES | CC[C@H](C)[C@@H]1NC(=O)CCCNc2cccc(c2)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O | ||
| SMILES (Ring) | C1=CNCCCCNCCNCCNCCNCCNCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp | ||
| Value | 2.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.54 | ||
| Molecule Descriptors | |||
| MW (Da) | 718.92 | NRotB | 6 |
| HBA | 6 | Kier Index (Φ) | 14.04 |
| HBD | 5 | AR | 0.68 |
| cLogP | 4.35 | Fsp3 | 0.58 |
| TPSA (Å2) | 148.74 | MRS | 22 |
| 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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