MC-4395
| Name | |||
|---|---|---|---|
| Unique ID | MC-4395 | ||
| Original ID | CHEMBL5195365 (Zhang et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XRNVFDRPLFAKMK-DTXPUJKBSA-N | ||
| Isomeric SMILES | Cn1cc(CNC(=O)[C@@H]2CCCCOc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cn1 | ||
| SMILES (Ring) | C1=CCOCCCCCNCCNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 11 | ||
| Unit | nm/s | ||
| Standardized Value | -5.96 | ||
| Molecule Descriptors | |||
| MW (Da) | 614.75 | NRotB | 7 |
| HBA | 7 | Kier Index (Φ) | 10.84 |
| HBD | 3 | AR | 0.38 |
| cLogP | 2.44 | Fsp3 | 0.44 |
| TPSA (Å2) | 134.66 | MRS | 16 |
| 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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