General Information of the Compound
Compound ID
CP0489951
Compound Name
N-[2-[benzyl(methyl)amino]ethyl]-2,3-dichlorobenzamide
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Structure
Formula
C17H18Cl2N2O
Molecular Weight
337.25
Canonical SMILES
CN(CCNC(=O)c1cccc(Cl)c1Cl)Cc1ccccc1
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InChI
InChI=1S/C17H18Cl2N2O/c1-21(12-13-6-3-2-4-7-13)11-10-20-17(22)14-8-5-9-15(18)16(14)19/h2-9H,10-12H2,1H3,(H,20,22)
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InChIKey
SWNXWKRVLJIJAQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.8552
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 145953153
ChEMBL ID
CHEMBL4166747
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: PT03632, Sigma intracellular receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
Ki = 110 nM
   TI
   LI
   LO
   TS
Protein ID: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
Ki = 6.5 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS