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| Ligand Name: (6aS,7S,10aR)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5H,6H,6aH,7H,8H,10aH-cyclohexa[h]quinazoline-9-carbonitrile |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB722 |
PubChem:
155549401
|
Synonym(s):
- chembl4548727
- bdbm50506591
show 1 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4548727 |
| Canonical SMILES: N#CC(=C1)C(=O)[C@@H](C)[C@@H]([C@]12C)CCc3c2nc(nc3)Nc4ccccc4 |
| Standard InChI: InChI=1S/C21H20N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,23,24,25)/t13-,17-,21-/m0/s1 |
| Molecular Formula: C21H20N4O |
Mol. Weight: 344.1637 |
logP: 3.70908 |
| HBD: 1 | HBA: 5 |
| #Rotatable Bonds: 2 | TPSA: 78.67 |