General Information of the Compound
Compound ID
CP0352767
Compound Name
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]iminomethyl]phenyl]benzenesulfonamide
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Formula
C27H25N3O4S2
Molecular Weight
519.648
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\C=N\c1ccccc1NS(=O)(=O)c1ccc(C)cc1
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InChI
InChI=1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3/b28-19+
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InChIKey
FLDBNMYJUMAXDQ-TURZUDJPSA-N
Physicochemical Property
logP
5.65564
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
104.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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
CHEMBL3764617
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: PT01766, Sphingosine kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 27000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 27000 nM
Protein ID: PT01765, Sphingosine kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 6900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6900 nM