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) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
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
CHEMBL294878
CAS Number
2196-14-7
TTD ID
D0SY6C
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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) 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.