Details of the Drug

General Information of Drug (ID: DMQ94BX)

Drug Name
5-oxo-1-tosyl-2,5-dihydro-1Hpyrrol-2-yl acetate
Synonyms CHEMBL1164744; 5-oxo-1-tosyl-2,5-dihydro-1Hpyrrol-2-yl acetate
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) 295.31
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H13NO5S
IUPAC Name
[1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C(C=CC2=O)OC(=O)C
InChI
InChI=1S/C13H13NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-12(16)7-8-13(14)19-10(2)15/h3-8,13H,1-2H3
InChIKey
JVIFWMPUUHEQPE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46871782
TTD ID
D0D1HC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_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 I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A novel and one-pot synthesis of new 1-tosyl pyrrol-2-one derivatives and analysis of carbonic anhydrase inhibitory potencies. Bioorg Med Chem. 2010 Jun 15;18(12):4468-74.