benzoquinazolinone 12   Click here for help

GtoPdb Ligand ID: 8549

Synonyms: compound A [PMID: 26582730] | compound C [PMID: 29025977] [3] | T662
Compound class: Synthetic organic
Comment: This compound is a selective M1 muscarinic acetylcholine receptor positive allosteric modulator [3]. In vivo it induces cholinergic side effects such as salivation, diarrhea, and emesis [2].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound A [PMID: 26582730] | compound C [PMID: 29025977] [3] | T662
Database Links Click here for help
Specialist databases
GPCRdb Ligand benzoquinazolinone 12
Other databases
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
UniChem Compound Search for chemical match using the InChIKey SXJQBWJPNSOKQV-UIOOFZCWSA-N
UniChem Connectivity Search for chemical match using the InChIKey SXJQBWJPNSOKQV-UIOOFZCWSA-N