 |
| Ligand Name:
4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile |
| HET ID: QAG |
PubChem:
145865307
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: N#C/C=C/c1cc(C)c(c(c1)C)Oc1nc(Nc2ccc(c(c2)F)C#N)nc2c1scc2 |
| Standard InChI: InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+ |
| Molecular Formula: C24H16FN5OS |
Mol. Weight: 441.48013 |
Heavy Atoms: 32 |
| Charge: 0 |
Is Chiral: False |
logP: 6.46456 |
| HBD: 1 |
HBA: 6 |
TPSA: 122.86 |
| #Bonds: 35 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.09090909 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |