Details of the Drug

General Information of Drug (ID: DMMKBFN)

Drug Name

benzoquinazolinone 12

Synonyms

benzoquinazolinone 12; SCHEMBL2404136; GTPL8549; 3-[(1S,2S)-2-hydroxycyclohexyl]-6-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}-3H,4H-benzo[h]quinazolin-4-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

465.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C28H27N5O2
IUPAC Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)pyridin-3-yl]methyl]benzo[h]quinazolin-4-one
Canonical SMILES: CN1C=C(C=N1)C2=NC=C(C=C2)CC3=CC4=C(C5=CC=CC=C53)N=CN(C4=O)[C@H]6CCCC[C@@H]6O
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
InChIKey: SXJQBWJPNSOKQV-UIOOFZCWSA-N

Cross-matching ID

PubChem CID: 46196414
TTD ID: D0Y7RV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Modulator (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8549).
2	Mechanistic insights into allosteric structure-function relationships at the M1 muscarinic acetylcholine receptor. J Biol Chem. 2014 Nov 28;289(48):33701-11.