 |
| Ligand Name: (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5H,6H,6aH,7H,8H,10aH-cyclohexa[h]quinazoline-9-carbonitrile |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB720 |
PubChem:
118290999
|
Synonym(s):
- idh1 inhibitor 2
- chembl4535154
- schembl16987948
- bdbm50506592
- hy-128661
- cs-0096440
show 5 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4535154 |
| Canonical SMILES: c1ccccc1[C@@]23[C@H]([C@H](C)C(=O)C(=C2)C#N)CCc4c3nc(nc4)Nc5ccccc5 |
| Standard InChI: InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1 |
| Molecular Formula: C26H22N4O |
Mol. Weight: 406.17935 |
logP: 4.73748 |
| HBD: 1 | HBA: 5 |
| #Rotatable Bonds: 3 | TPSA: 78.67 |