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]
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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
CAS Number: 62252-06-6
TTD ID: D0Y0EK

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.