General Information of the Compound
Compound ID
CP0393678
Compound Name
N-[(4-chlorophenyl)sulfanylmethyl]-2-nitroaniline
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Structure
Formula
C13H11ClN2O2S
Molecular Weight
294.763
Canonical SMILES
[O-][N+](=O)c1ccccc1NCSc1ccc(Cl)cc1
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InChI
InChI=1S/C13H11ClN2O2S/c14-10-5-7-11(8-6-10)19-9-15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9H2
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InChIKey
AIHNQWNRXIXYDC-UHFFFAOYSA-N
CAS
6969-12-6
Physicochemical Property
logP
4.4099
Rotatable Bonds
5
Heavy Atom Count
19
Polar Areas
55.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 248768
ChEMBL ID
CHEMBL4081136
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000979 LLTC Mus musculus (Mouse)  1
1
IC50 = 6300 nM
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   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000529 LLTC Mus musculus (Mouse)  1
1
LC50 = 52000 nM
   TI
   LI
   LO
   TS
CL000979 LLTC Mus musculus (Mouse)  1
1
LC50 = 52000 nM
   TI
   LI
   LO
   TS