MC-4319
| Name | |||
|---|---|---|---|
| Unique ID | MC-4319 | ||
| Original ID | CHEMBL4758615 (Yamaguchi-Sasaki et al., 2020) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DMHNHBINQSBFDO-NRFANRHFSA-N | ||
| Isomeric SMILES | CNC1CN(c2cc3n4nc(cc4n2)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC(=O)NCCN3C)C1 | ||
| SMILES (Ring) | C1=NNCNCCNCCOCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 5.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.23 | ||
| Molecule Descriptors | |||
| MW (Da) | 536.61 | NRotB | 2 |
| HBA | 9 | Kier Index (Φ) | 6.71 |
| HBD | 2 | AR | 0.38 |
| cLogP | 1.59 | Fsp3 | 0.48 |
| TPSA (Å2) | 107.34 | 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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