Details of the Drug

General Information of Drug (ID: DMYJGDK)

Drug Name

(+/-)-7-methoxy-2-(4-methoxyphenyl)chroman-4-one

Synonyms

7-methoxy-2-(4-methoxyphenyl)chroman-4-one

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

284.31

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H16O4
IUPAC Name: 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES: COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3)OC
InChI: InChI=1S/C17H16O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-9,16H,10H2,1-2H3
InChIKey: YAEYGSBLDUIDTP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[2]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors. Bioorg Med Chem. 2010 Feb;18(3):1273-9.
2	Synthesis and biological evaluation of (+/-)-abyssinone II and its analogues as aromatase inhibitors for chemoprevention of breast cancer. J Med Chem. 2007 Jun 14;50(12):2799-806.