benzoquinazolinone 12   Click here for help

GtoPdb Ligand ID: 8549

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 85.83
Molecular weight 465.22
XLogP 4.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1CCCCC1n1cnc2c(c1=O)cc(c1c2cccc1)Cc1ccc(nc1)c1cnn(c1)C
Isomeric SMILES O[C@H]1CCCC[C@@H]1n1cnc2c(c1=O)cc(c1c2cccc1)Cc1ccc(nc1)c1cnn(c1)C
InChI InChI=1S/C28H27N5O2/c1-32-16-20(15-31-32)24-11-10-18(14-29-24)12-19-13-23-27(22-7-3-2-6-21(19)22)30-17-33(28(23)35)25-8-4-5-9-26(25)34/h2-3,6-7,10-11,13-17,25-26,34H,4-5,8-9,12H2,1H3/t25-,26-/m0/s1
InChI Key SXJQBWJPNSOKQV-UIOOFZCWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(1S,2S)-2-hydroxycyclohexyl]-6-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}-3H,4H-benzo[h]quinazolin-4-one
Database Links Click here for help
GtoPdb PubChem SID 252166750
PubChem CID 46196414
Search Google for chemical match using the InChIKey SXJQBWJPNSOKQV-UIOOFZCWSA-N
Search Google for chemicals with the same backbone SXJQBWJPNSOKQV
Search UniChem for chemical match using the InChIKey SXJQBWJPNSOKQV-UIOOFZCWSA-N
Search UniChem for chemicals with the same backbone SXJQBWJPNSOKQV