Details of the Drug

General Information of Drug (ID: DMATB8H)

Drug Name
2,2-Dimethyl-N-(4-sulfamoyl-phenyl)-propionamide
Synonyms
CHEMBL23285; 2,2-dimethyl-N-(4-sulfamoylphenyl)propanamide; 103826-87-5; AC1MBHEI; Oprea1_396828; p-pivaloylaminobenzenesulfonamide; Propanamide, N-[4-(aminosulfonyl)phenyl]-2,2-dimethyl-; N-(4-Sulfamoylphenyl)Pivalamide; SCHEMBL10603454; ZINC73524; BDBM16649; aromatic sulfonamide compound 14; CCG-916; KGBTVIQRHXYTRQ-UHFFFAOYSA-N; 4-Pivaloylamido-benzenesulfonamide; MolPort-002-912-681; AKOS003441276; MCULE-2674794031; BRD-K77020128-001-01-6
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) 256.32
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H16N2O3S
IUPAC Name
2,2-dimethyl-N-(4-sulfamoylphenyl)propanamide
Canonical SMILES
CC(C)(C)C(=O)NC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C11H16N2O3S/c1-11(2,3)10(14)13-8-4-6-9(7-5-8)17(12,15)16/h4-7H,1-3H3,(H,13,14)(H2,12,15,16)
InChIKey
KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2725651
ChEBI ID
CHEMBL23285
TTD ID
D03DAM
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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]
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 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.