Details of the Drug

General Information of Drug (ID: DM314ZE)

Drug Name
3-(3-Phenyl-ureido)-benzenesulfonamide
Synonyms
CHEMBL370526; 3-(3-Phenyl-ureido)-benzenesulfonamide; AC1MDJRG; MLS000850240; SCHEMBL1395590; MolPort-002-901-146; HMS2801K06; ZINC4325112; 3-(3-Phenylureido)benzenesulfonamide; BDBM50174039; 1-phenyl-3-(3-sulfamoylphenyl)urea; AKOS008966131; MCULE-8491785004; SMR000456258
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) 291.33
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H13N3O3S
IUPAC Name
1-phenyl-3-(3-sulfamoylphenyl)urea
Canonical SMILES
C1=CC=C(C=C1)NC(=O)NC2=CC(=CC=C2)S(=O)(=O)N
InChI
InChI=1S/C13H13N3O3S/c14-20(18,19)12-8-4-7-11(9-12)16-13(17)15-10-5-2-1-3-6-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
InChIKey
BXGWKSJDQKSXDR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2812287
ChEBI ID
CHEMBL370526
TTD ID
D06ZMH
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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]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_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
Carbonic anhydrase XII (CA-XII) DTT CA12 3.29E-21 1.27 1.02
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Carbonic anhydrase IX (CA-IX) DTT CA9 1.12E-10 -0.03 -0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: inhibition of the tumor-associated isozymes IX and XII with a library of aromatic and heteroaromatic sulfonamides. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4862-6.