Details of the Drug

General Information of Drug (ID: DM3FW9Q)

Drug Name
N-(4-Sulfamoyl-phenyl)-butyramide
Synonyms
N-(4-sulfamoylphenyl)butanamide; CHEMBL23591; AC1MQZRR; Butanamide, N-[4-(aminosulfonyl)phenyl]-; SCHEMBL6254979; aromatic sulfonamide compound 11; BDBM16646; 4-n-Butanamido-benzenesulfonamide; ZINC6039278; AKOS003870402
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) 242.3
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H14N2O3S
IUPAC Name
N-(4-sulfamoylphenyl)butanamide
Canonical SMILES
CCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C10H14N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h4-7H,2-3H2,1H3,(H,12,13)(H2,11,14,15)
InChIKey
ZQNHPPBUHNMQIO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3510137
ChEBI ID
CHEMBL23591
TTD ID
D0K3LN
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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
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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.