Details of the Drug

General Information of Drug (ID: DMQCDT1)

Drug Name

7-Acetonyloxy-3,4-cyclohexene-8-methylcoumarin

Synonyms

307550-03-4; CHEMBL488073; 4-METHYL-3-(2-OXOPROPOXY)-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-6-ONE; CHEMBRDG-BB 6148717; AC1LDV7A; CBMicro_031517; 7-Acetonyloxy-3,4-cyclohexene-8-methylcoumarin; ZINC83523; CTK4G5861; DTXSID00351504; MolPort-000-688-897; ZX-CM016547; STL303255; BDBM50246265; AKOS002377920; MCULE-4345433569; AJ-10643; ACM307550034; BIM-0031568.P001; W-8890; SR-01000229174; SR-01000229174-1; 4-methyl-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one; 6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-4-methyl-3-

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)

286.32

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H18O4
IUPAC Name: 4-methyl-3-(2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Canonical SMILES: CC1=C(C=CC2=C1OC(=O)C3=C2CCCC3)OCC(=O)C
InChI: InChI=1S/C17H18O4/c1-10(18)9-20-15-8-7-13-12-5-3-4-6-14(12)17(19)21-16(13)11(15)2/h7-8H,3-6,9H2,1-2H3
InChIKey: FPBPSCOEWNGWAT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 701943
CAS Number: 307550-03-4
TTD ID: D08FFH

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]

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

Molecular Interaction Atlas (MIA)

MIA Detail

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.