Details of the Drug

General Information of Drug (ID: DMAXBOU)

Drug Name

6-Methyl-2-phenyl-chromen-4-one

Synonyms

6-Methylflavone; 29976-75-8; 6-methyl-2-phenyl-4H-chromen-4-one; 6-methyl-2-phenylchromen-4-one; ST069348; 4H-1-Benzopyran-4-one,6-methyl-2-phenyl-; AC1Q6AKA; AC1LEN9R; Maybridge3_003437; Cambridge id 5479507; Oprea1_512723; BIDD:ER0442; SCHEMBL4648879; CHEMBL134291; ZINC58123; CTK4G4151; DTXSID40351008; MolPort-000-648-469; NOQJBXPAMJLUSS-UHFFFAOYSA-N; HMS1440M05; HY-N6630; KS-000017TV; SBB012439; 6019AH; AKOS002387497; MCULE-3565329436; CCG-250475; IDI1_014824; NCGC00142612-01; ZB002324; 6-Methylflavone solution, 20 mM in DMSO

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

236.26

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H12O2
IUPAC Name: 6-methyl-2-phenylchromen-4-one
Canonical SMILES: CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3
InChI: InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 689013
CAS Number: 29976-75-8
TTD ID: D0P3CX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 3A4 (CYP3A4)	OTQGYY83	CP3A4_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Refinement and evaluation of a pharmacophore model for flavone derivatives binding to the benzodiazepine site of the GABA(A) receptor. J Med Chem. 2002 Sep 12;45(19):4188-201.
2	Heterotropic activation of flavonoids on cytochrome P450 3A4: A case example of alleviating dronedarone-induced cytotoxicity. Toxicol Lett. 2020 Feb 1;319:187-196. doi: 10.1016/j.toxlet.2019.11.016. Epub 2019 Nov 19.