General Information of the Compound
Compound ID
CP0049135
Compound Name
4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide
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Synonyms
Sulfabid
Sulfaphenazole
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Structure
Formula
C15H14N4O2S
Molecular Weight
314.37
Canonical SMILES
Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
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InChI
InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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InChIKey
QWCJHSGMANYXCW-UHFFFAOYSA-N
CAS
526-08-9
Physicochemical Property
logP
2.2553
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
90.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 5335
SID: 14850216
ChEMBL ID
CHEMBL1109
DrugBank ID
DB06729
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: PT00905, Cytochrome P450 2C9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 80 nM
2 IC50 = 180 nM
3 IC50 = 250 nM
4 IC50 = 270 nM
5 IC50 = 280 nM
6 IC50 = 630 nM
7 IC50 = 4200 nM
8 IC50 < 10000 nM
9 IC50 > 20000 nM
10 Ki = 200 nM
11 Ki = 500 nM
Clinical Information about the Compound
Drug 1 ( Sulfaphenazole )
Drug Name Sulfaphenazole
Company Pharmaceutical Research Assoc Inc
Indication
Bacterial infection
Approved
Target(s)
S-mephenytoin 4-hydroxylase (CYP2C9)
Modulator