General Information of the Compound
Compound ID
CP0458459
Compound Name
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
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Synonyms
1-(2-(Diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole
1-(2-Diethylaminoethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole
1H-Benzimidazole-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-N,N-diethyl-5-nitro-
911-65-9
9U3GT3353T
ARC 1G2
BRN 0363324
Ba 20684
Ba-20684
C22H28N4O3
CHEMBL312040
Ciba 20-684BA
DEA No. 9624
EINECS 213-009-1
ETONITAZENE
Etobedolum
Etonitazene
Etonitazene [INN:BAN:DCF]
Etonitazeno [INN-Spanish]
Etonitazenum [INN-Latin]
Etonitazine
Etonitazinum
NIH 7607
PXDBZSCGSQSKST-UHFFFAOYSA-N
UNII-9U3GT3353T
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Structure
Formula
C22H28N4O3
Molecular Weight
396.491
Canonical SMILES
CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+]([O-])=O)cc1
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InChI
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
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InChIKey
PXDBZSCGSQSKST-UHFFFAOYSA-N
CAS
911-65-9
Physicochemical Property
logP
4.2758
Rotatable Bonds
10
Heavy Atom Count
29
Polar Areas
73.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 13493
SID: 15054622
ChEMBL ID
CHEMBL312040
DrugBank ID
DB01462
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: PT01515, Mu-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000027 tsA201
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ETONITAZENE )
Drug Name ETONITAZENE
Target(s)
Opioid receptor mu (MOP)
 Target Info 
Inhibitor
Opioid receptor kappa (OPRK1)
 Target Info 
Inhibitor
Opioid receptor delta (OPRD1)
 Target Info 
Inhibitor