Details of the Drug

General Information of Drug (ID: DM9K7CQ)

Drug Name

4-methyl-7-(2-oxocyclopentyloxy)-2H-chromen-2-one

Synonyms

CHEMBL372943; 4-methyl-7-(2-oxocyclopentyloxy)-2H-chromen-2-one; CTK7H3804; BDBM50181856; AKOS015965448; 4-Methyl-7-(2-oxo-cyclopentyloxy)-c

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)

258.269

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H14O4
IUPAC Name: 4-methyl-7-(2-oxocyclopentyl)oxychromen-2-one
Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3CCCC3=O
InChI: InChI=1S/C15H14O4/c1-9-7-15(17)19-14-8-10(5-6-11(9)14)18-13-4-2-3-12(13)16/h5-8,13H,2-4H2,1H3
InChIKey: UDCMJKJFGCMHHR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors. J Med Chem. 2008 Nov 13;51(21):6740-51.