Details of the Drug

General Information of Drug (ID: DMW8S2D)

Drug Name
N-(4-cyanophenyl)sulfamide
Synonyms
N-(4-cyanophenyl)sulfamide; 164648-70-8; (4-cyanophenyl)sulfamide; CHEMBL166340; N-(4-cyanophenyl)aminosulfonamide; N-(4-cyanophenyl)sulfuric diamide; EN300-34005; AC1Q55HF; Sulfamide, (4-cyanophenyl)-; SCHEMBL1646278; Sulfamide, N-(4-cyanophenyl)-; CTK0E5869; DTXSID50597031; MolPort-004-336-840; 4-(Aminosulfonylamino)benzonitrile; ZINC13013704; BDBM50124179; AKOS000176530; FCH5272297; BBV-070788; NE46233; MCULE-1558116315; NCGC00338522-01; KB-299386; 79489-EP2305695A2; 79489-EP2305697A2; AB01330899-02; 79489-EP2305698A2
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) 197.22
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H7N3O2S
IUPAC Name
1-cyano-4-(sulfamoylamino)benzene
Canonical SMILES
C1=CC(=CC=C1C#N)NS(=O)(=O)N
InChI
InChI=1S/C7H7N3O2S/c8-5-6-1-3-7(4-2-6)10-13(9,11)12/h1-4,10H,(H2,9,11,12)
InChIKey
XFOYAXPHCAOZCA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18975977
ChEBI ID
CHEMBL166340
CAS Number
164648-70-8
TTD ID
D0M4EV
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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: synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, IX, and XII with N-hydroxy... Bioorg Med Chem Lett. 2005 May 2;15(9):2353-8.