Details of the Drug

General Information of Drug (ID: DMWG706)

Drug Name
4-(2-aminopyrimidin-4-ylamino)benzenesulfonamide
Synonyms
NSC135784; 2153-13-1; 4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide; UNII-1DW8U29X8S; CHEMBL6633; 1DW8U29X8S; 4-((2-amino-4-pyrimidinyl)amino)benzenesulfonamide; NSC-135784; NSC683526; AC1L1KSM; NCIStruc2_000899; NCIStruc1_000852; Oprea1_770349; SCHEMBL3791868; ZINC56465; CTK4E7061; BDBM10873; NCI135784; NCGC00014345; CCG-38281; AKOS030546962; aromatic/heteroaromatic sulfonamide 18; MCULE-1716829198; NCGC00097454-01; NCGC00014345-02; NCI60_000801; EN300-24853; 4-(2-Amino-4-pyrimidinylamino)benzenesulfonamide
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) 265.29
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C10H11N5O2S
IUPAC Name
4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide
Canonical SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2)N)S(=O)(=O)N
InChI
InChI=1S/C10H11N5O2S/c11-10-13-6-5-9(15-10)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
InChIKey
QOAXQANKSMHFKJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
31036
CAS Number
2153-13-1
TTD ID
D0TY8X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [2]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [3]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
Carbonic anhydrase VI (CA-VI) TTCFSPE CAH6_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 I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase VI (CA-VI) DTT CA6 3.64E-10 -0.17 -0.37
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 Cloning, expression, post-translational modifications and inhibition studies on the latest mammalian carbonic anhydrase isoform, CA XV. J Med Chem. 2009 Feb 12;52(3):646-54.
2 Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
3 Carbonic anhydrase inhibitors. Characterization and inhibition studies of the most active beta-carbonic anhydrase from Mycobacterium tuberculosis, ... Bioorg Med Chem Lett. 2009 Dec 1;19(23):6649-54.