General Information of the Compound
Compound ID
CP0423820
Compound Name
5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonyl-pyridine
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Structure
Formula
C12H7F3N2O4S
Molecular Weight
332.259
Canonical SMILES
[O-][N+](=O)c1ccc(nc1)S(=O)(=O)c1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C12H7F3N2O4S/c13-12(14,15)8-2-1-3-10(6-8)22(20,21)11-5-4-9(7-16-11)17(18)19/h1-7H
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InChIKey
HIIFGFBAURJFDP-UHFFFAOYSA-N
Physicochemical Property
logP
2.8414
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
90.17
Hydrogen Bond Donor Count
0
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: 901998
ChEMBL ID
CHEMBL1437683
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 4109.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 10322.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 16360.1 nM
   TI
   LI
   LO
   TS