Ligand |
||
 | ||
| Ligand Name: 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide | ||
| HET ID: B6W | PubChem: 133054008 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: ClCC(=O)NCCn1ncc(c1)c1[nH]c2c(C#N)cnn2c(=O)c1C(C)C | ||
| Standard InChI: InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26) | ||
| Molecular Formula: C17H18ClN7O2 | Mol. Weight: 387.82352 | Heavy Atoms: 27 |
| Charge: 0 | Is Chiral: False | logP: 1.62708 |
| HBD: 2 | HBA: 8 | TPSA: 120.87 |
| #Bonds: 30 | #Rotatable Bonds: 7 | Shape Complexity: 0.375 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |