Details of the Drug

General Information of Drug (ID: DMGXM9C)

Drug Name
4-[2-(3-Phenyl-ureido)-ethyl]-benzenesulfonamide
Synonyms
CHEMBL22374; ST50982048; 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]urea; 10080-04-3; AC1N65GX; CTK0G8621; aromatic sulfonamide compound 21; BDBM16656; DTXSID80401056; ZINC6344454; AKOS024355000; 1-(4-Sulfamoylphenethyl)-3-phenylurea; MCULE-8492301896; N-(4-aminosulfonylphenylethyl)-N'-phenyl-urea; N-phenyl{[2-(4-sulfamoylphenyl)ethyl]amino}carboxamide; Benzenesulfonamide, 4-[2-[[(phenylamino)carbonyl]amino]ethyl]-
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) 319.4
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H17N3O3S
IUPAC Name
1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]urea
Canonical SMILES
C1=CC=C(C=C1)NC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C15H17N3O3S/c16-22(20,21)14-8-6-12(7-9-14)10-11-17-15(19)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
InChIKey
CQMWNAHSFVPGJL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4229592
CAS Number
10080-04-3
TTD ID
D09LUD

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]
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 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.