Ligand |
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| Ligand Name: 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide | ||
| HET ID: CVA | PubChem: 137349131 | |
| DrugBank: - | ChEMBL: CHEMBL4204966 | |
| Canonical SMILES: OCCNC(=O)CNC(=O)c1ccc(cc1)c1cc(ccc1OC)C1=NN(C2CCCCCC2)C(=O)[C@H]2[C@@H]1CC=CC2 | ||
| Standard InChI: InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1 | ||
| Molecular Formula: C33H40N4O5 | Mol. Weight: 572.6945 | Heavy Atoms: 42 |
| Charge: 0 | Is Chiral: True | logP: 4.2073 |
| HBD: 3 | HBA: 9 | TPSA: 120.33 |
| #Bonds: 48 | #Rotatable Bonds: 11 | Shape Complexity: 0.45454547 |
| Stereocomplexity: 0.060606062 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 400 nM |