Details of the Drug

General Information of Drug (ID: DMP4J7T)

Drug Name

NE-100

Synonyms

NE 100; N,N-diethyl-2-(4-methoxy-3-phenethyloxyphenyl)ethanamine hydrochloride; N,N-Dipropyl-2-(4-methoxy-3-(2-phenylethoxy)phenyl)ethylamine monohydrochloride; Benzeneethanamine, 4-methoxy-3-(2-phenylethoxy)-N,N-dipropyl-, hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

392

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C23H34ClNO2
IUPAC Name: N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
Canonical SMILES: CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl
InChI: InChI=1S/C23H33NO2.ClH/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20;/h6-12,19H,4-5,13-18H2,1-3H3;1H
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9952420
CAS Number: 149409-57-4
TTD ID: D09DRG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor sigma 1 (OPRS1)	TT5TPI6	SGMR1_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Schizophrenia

ICD Disease Classification

6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor sigma 1 (OPRS1)	DTT	SIGMAR1	2.77E-06	-0.12	-0.62

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 6679).
2	The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.