Details of the Drug

General Information of Drug (ID: DMQ3RVK)

Drug Name
7-hydroxy-6-propionyl-2H-chromen-2-one
Synonyms 7-hydroxy-6-propanoylcoumarin; CHEMBL1288535; 144582-52-5; 7-hydroxy-6-propionyl-2H-chromen-2-one
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) 218.2
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H10O4
IUPAC Name
7-hydroxy-6-propanoylchromen-2-one
Canonical SMILES
CCC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)O
InChI
InChI=1S/C12H10O4/c1-2-9(13)8-5-7-3-4-12(15)16-11(7)6-10(8)14/h3-6,14H,2H2,1H3
InChIKey
GJOCMGDMAGUOKE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52949920
TTD ID
D0EY2F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_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
Carbonic anhydrase IX (CA-IX) DTT CA9 6.08E-15 2.8 7.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 7,8-disubstituted- but not 6,7-disubstituted coumarins selectively inhibit the transmembrane, tumor-associated carbonic anhydrase isoforms IX and X... Bioorg Med Chem Lett. 2010 Dec 15;20(24):7255-8.