Details of the Drug

General Information of Drug (ID: DMXQ1K0)

Drug Name

7,4'-Dihydroxyflavone

Synonyms

7,4'-Dihydroxyflavone; 4',7-Dihydroxyflavone; 2196-14-7; 7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one; 4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-; FLAVONE, 4',7-DIHYDROXY-; UNII-53ZZF57X0U; CHEMBL294878; 53ZZF57X0U; 7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one; CHEBI:29503; LCAWNFIFMLXZPQ-UHFFFAOYSA-N; BRN 0224356; PubChem9844; AC1NQZG5; 7, 4'-Dihydroxyflavone; Spectrum4_001280; 7,4''-Dihydroxyflavone; 7,4' - Dihydroxyflavone; C12123; 7,4&#39-dihydroxyflavone; KBioGR_001900; SPECTRUM1500721; SCHEMBL157723

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

254.24

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C15H10O4
IUPAC Name: 7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O
InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
InChIKey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5282073
ChEBI ID: CHEBI:29503
CAS Number: 2196-14-7
TTD ID: D0SY6C

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.