General Information of Drug (ID: DMNUAB9)

Drug Name
1-pentenyl-4-(aminosulfonyl)benzoate
Synonyms CHEMBL200074; 1-pentenyl-4-(aminosulfonyl)benzoate
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) 269.32
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H15NO4S
IUPAC Name
pent-4-enyl 4-sulfamoylbenzoate
Canonical SMILES
C=CCCCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C12H15NO4S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)18(13,15)16/h2,5-8H,1,3-4,9H2,(H2,13,15,16)
InChIKey
IEMQKTRDDVFPKZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11630396
TTD ID
D06OVA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_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 II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-activity relationships of novel benzene sulfonamides with potent binding affinity for bovine carbonic anhydrase II. Bioorg Med Chem Lett. 2005 Dec 15;15(24):5429-33.