Details of the Drug

General Information of Drug (ID: DMXBUNV)

Drug Name
7-hydroxy-2-(3-hydroxyphenyl)chroman-4-one
Synonyms
CHEMBL255110; 62252-06-6; 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(3-hydroxyphenyl)-; AC1LDLCQ; CTK2C3909; DTXSID60347362; MXNJBOFUFMJXOB-UHFFFAOYSA-N; BDBM50374256; AKOS030552838; 7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one; 2,3-Dihydro-7-hydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one; 7-Hydroxy-2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one #
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) 256.25
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12O4
IUPAC Name
7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=CC=C3)O
InChI
InChI=1S/C15H12O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
InChIKey
MXNJBOFUFMJXOB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
620596
ChEBI ID
CHEMBL255110
CAS Number
62252-06-6
TTD ID
D0Y0EK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.