Ligand |
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| Ligand Name: N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE | ||
| HET ID: I9H | PubChem: 137349547 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: N#C/N=C(/N1C[C@@H](C(=N1)c1ccc(cc1)Cl)N(C(=O)CO)CC)Nc1cccc(c1)OC(F)F | ||
| Standard InChI: InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1 | ||
| Molecular Formula: C22H21ClF2N6O3 | Mol. Weight: 490.89035 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 2.56618 |
| HBD: 2 | HBA: 9 | TPSA: 113.55 |
| #Bonds: 37 | #Rotatable Bonds: 10 | Shape Complexity: 0.2857143 |
| Stereocomplexity: 0.045454547 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 800 nM |