Ligand |
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| Ligand Name: 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile | ||
| HET ID: B7K | PubChem: 138753137 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: C=CC(=O)N1CCC(CC1)n1ncc(c1)C1=Nc2c(C#N)cnn2C(=O)C1C(C)C | ||
| Standard InChI: InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,18H,1,5-8H2,2-3H3 | ||
| Molecular Formula: C21H23N7O2 | Mol. Weight: 405.45303 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: True | logP: 1.72108 |
| HBD: 0 | HBA: 9 | TPSA: 109.17 |
| #Bonds: 33 | #Rotatable Bonds: 5 | Shape Complexity: 0.45 |
| Stereocomplexity: 0.04761905 | Ligand Type: Small Molecule | |
Binding Affinity |
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