General Information of Drug (ID: DMQMTSX)

Drug Name
7-Acetonyloxy-3,4-cyclopentene-8-methylcoumarin
Synonyms
307548-94-3; CHEMBL488076; 6-methyl-7-(2-oxopropoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one; 6-METHYL-7-(2-OXOPROPOXY)-2,3-DIHYDROCYCLOPENTA(C)CHROMEN-4(1H)-ONE; CHEMBRDG-BB 6159766; AC1MY6ZC; CBMicro_001748; 7-Acetonyloxy-3,4-cyclopentene-8-methylcoumarin; CTK4G5858; DTXSID20397328; MolPort-000-688-742; ZX-CM016564; SMSF0015818; ZINC4387711; STK829219; BDBM50246264; AKOS001021363; CB03533; MCULE-6433360521; ACM307548943; AJ-51032; BIM-0001876.P001; W-8723; SR-01000229477; SR-01000229477-1
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) 272.29
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H16O4
IUPAC Name
6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Canonical SMILES
CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)OCC(=O)C
InChI
InChI=1S/C16H16O4/c1-9(17)8-19-14-7-6-12-11-4-3-5-13(11)16(18)20-15(12)10(14)2/h6-7H,3-5,8H2,1-2H3
InChIKey
JLYIBZRYQJEBHZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3852139
CAS Number
307548-94-3
TTD ID
D00OQL

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) 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) 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.