Details of the Drug

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
ChEBI ID
CHEMBL488076
CAS Number
307548-94-3
TTD ID
D00OQL
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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 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
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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.