General Information of the Compound
Compound ID
CP0961996
Compound Name
5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol methanesulfonate
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Formula
C14H18N4O4S
Molecular Weight
338.389
Canonical SMILES
CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.CS(=O)(=O)O
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InChI
InChI=1S/C13H14N4O.CH4O3S/c1-17(2)10-6-7-11(12(18)9-10)15-16-13-5-3-4-8-14-13;1-5(2,3)4/h3-9,18H,1-2H3;1H3,(H,2,3,4)/b16-15+;
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InChIKey
UKIKMFBVZICNPO-GEEYTBSJSA-N
Physicochemical Property
logP
2.7726
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
115.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
23

"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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ChEMBL ID
CHEMBL4858983
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: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000700 VCaP Homo sapiens (Human)  1
1
IC50 = 130 nM
   TI
   LI
   LO
   TS
Protein ID: PT01157, Serine/threonine-protein kinase RIO2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000700 VCaP Homo sapiens (Human)  1
1
IC50 = 130 nM
   TI
   LI
   LO
   TS