Details of the Drug

General Information of Drug (ID: DMAH0ZG)

Drug Name
2-(3-hydroxyphenyl)-7-methoxychroman-4-one
Synonyms CHEMBL256407; 32274-72-9; CTK1B9323; DTXSID30438650; BDBM50374258; AKOS030552772; 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(3-hydroxyphenyl)-7-methoxy-
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) 270.28
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H14O4
IUPAC Name
2-(3-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Canonical SMILES
COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=CC=C3)O
InChI
InChI=1S/C16H14O4/c1-19-12-5-6-13-14(18)9-15(20-16(13)8-12)10-3-2-4-11(17)7-10/h2-8,15,17H,9H2,1H3
InChIKey
YETISVQJYRETIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10355761
CAS Number
32274-72-9
TTD ID
D0B8PE

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 New 7,8-benzoflavanones as potent aromatase inhibitors: synthesis and biological evaluation. Bioorg Med Chem. 2008 Feb 1;16(3):1474-80.