Details of the Drug

General Information of Drug (ID: DMYNKLR)

Drug Name
Allyl 4-(aminosulfonyl)benzoate
Synonyms
CHEMBL381455; 103204-31-5; Benzoic acid, 4-(aminosulfonyl)-, 2-propenyl ester; allyl 4-(aminosulfonyl)benzoate; ACMC-20m632; SCHEMBL6705334; CTK0G7183; DTXSID90468211; VWKMDRWBZTWKNM-UHFFFAOYSA-N; BDBM50175049; 4-Sulfamoyl-benzoic acid allyl ester
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) 241.27
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H11NO4S
IUPAC Name
prop-2-enyl 4-sulfamoylbenzoate
Canonical SMILES
C=CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C10H11NO4S/c1-2-7-15-10(12)8-3-5-9(6-4-8)16(11,13)14/h2-6H,1,7H2,(H2,11,13,14)
InChIKey
VWKMDRWBZTWKNM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11536043
CAS Number
103204-31-5
TTD ID
D05NAR

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.