Details of the Drug

General Information of Drug (ID: DMFR1SE)

Drug Name

ETONITAZENE

Synonyms

Etonitazene; Etonitazine; Etonitazinum; Ciba 20-684BA; ARC 1G2; Etobedolum; 911-65-9; Etonitazenum [INN-Latin]; NIH 7607; Etonitazeno [INN-Spanish]; Etonitazene [INN:BAN:DCF]; UNII-9U3GT3353T; EINECS 213-009-1; Ba-20684; Ba 20684; BRN 0363324; CHEMBL312040; DEA No. 9624; PXDBZSCGSQSKST-UHFFFAOYSA-N; C22H28N4O3; 9U3GT3353T; 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-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

396.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H28N4O3
IUPAC Name: 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
Canonical SMILES: CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC
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
InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 13493
CAS Number: 911-65-9
UNII: 9U3GT3353T
DrugBank ID: DB01462
TTD ID: D0U3UM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[2]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[2]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1624).
2	Photoactivatable opiate derivatives as irreversible probes of the mu-opioid receptor. J Med Chem. 1990 Sep;33(9):2456-64.
3	Ligand binding to nucleic acids and proteins: Does selectivity increase with strength Eur J Med Chem. 2008 Nov;43(11):2307-15.