General Information of the Compound
Compound ID
CP0036707
Compound Name
4-[(2-aminopyrimidin-4-yl)amino]benzene-1-sulfonamide
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Synonyms
1DW8U29X8S
2153-13-1
4-((2-amino-4-pyrimidinyl)amino)benzenesulfonamide
4-(2-Amino-4-pyrimidinylamino)benzenesulfonamide
4-(2-aminopyrimidin-4-ylamino)benzenesulfonamide
4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide
AC1L1KSM
AKOS030546962
BDBM10873
CCG-38281
CHEMBL6633
CTK4E7061
EN300-24853
MCULE-1716829198
NCGC00014345
NCGC00014345-02
NCGC00097454-01
NCI135784
NCI60_000801
NCIStruc1_000852
NCIStruc2_000899
NSC-135784
NSC135784
NSC683526
Oprea1_770349
SCHEMBL3791868
UNII-1DW8U29X8S
ZINC56465
aromatic/heteroaromatic sulfonamide 18
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Structure
Formula
C10H11N5O2S
Molecular Weight
265.298
Canonical SMILES
Nc1nccc(Nc2ccc(cc2)S(N)(=O)=O)n1
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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)
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InChIKey
QOAXQANKSMHFKJ-UHFFFAOYSA-N
CAS
2153-13-1
Physicochemical Property
logP
0.4498
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
123.99
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
18

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 31036
SID: 15490951
ChEMBL ID
CHEMBL6633
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00209, Carbonic anhydrase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 25.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 25.4 nM
Clinical Information about the Compound
Drug 1 ( 4-(2-aminopyrimidin-4-ylamino)benzenesulfonamide )
Drug Name 4-(2-aminopyrimidin-4-ylamino)benzenesulfonamide
Target(s)
Carbonic anhydrase IX (CA-IX)
 Target Info 
Inhibitor
Carbonic anhydrase VI (CA-VI)
 Target Info 
Inhibitor
Carbonic anhydrase II (CA-II)
 Target Info 
Inhibitor
Carbonic anhydrase I (CA-I)
 Target Info 
Inhibitor