General Information of the Compound
Compound ID
CP0534157
Compound Name
N-[3-(benzylmethylamino)propyl]-3,5-dichlorobenzamide
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Synonyms
Benzamide derivative 8
PMID30185082-Compound-59
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Structure
Formula
C18H20Cl2N2O
Molecular Weight
351.277
Canonical SMILES
CN(CCCNC(=O)c1cc(Cl)cc(Cl)c1)Cc1ccccc1
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InChI
InChI=1S/C18H20Cl2N2O/c1-22(13-14-6-3-2-4-7-14)9-5-8-21-18(23)15-10-16(19)12-17(20)11-15/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,23)
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InChIKey
KXRBNMSGFUSFLX-UHFFFAOYSA-N
Physicochemical Property
logP
4.2453
Rotatable Bonds
7
Heavy Atom Count
23
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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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PubChem ID
CID: 118607347
ChEMBL ID
CHEMBL4168782
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 = 48 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 = 23 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 = 60000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Benzamide derivative 8 )
Drug Name Benzamide derivative 8
Company UNIVERSITE DE LILLE 2 DROIT ET SANTE CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)
Target(s)
Sigma intracellular receptor 2 (TMEM97)
Ligand
Opioid receptor sigma 1 (OPRS1)
Ligand