Details of the Drug

General Information of Drug (ID: DM7U0XW)

Drug Name

1-[(3-Methoxybenzyl)amino]ethaniminium chloride

Synonyms

1-[(3-Methoxybenzyl)amino]ethaniminium chloride

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

214.69

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C10H15ClN2O
IUPAC Name: N'-[(3-methoxyphenyl)methyl]ethanimidamide;hydrochloride
Canonical SMILES: CC(=NCC1=CC(=CC=C1)OC)N.Cl
InChI: InChI=1S/C10H14N2O.ClH/c1-8(11)12-7-9-4-3-5-10(6-9)13-2;/h3-6H,7H2,1-2H3,(H2,11,12);1H
InChIKey: KAHXLIVOQBJXSB-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase brain (NOS1)	TTZUFI5	NOS1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Nitric-oxide synthase brain (NOS1)	DTT	NOS1	5.20E-01	0.02	0.07

Molecular Expression Atlas (MEA)

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References

1	N-Substituted acetamidines and 2-methylimidazole derivatives as selective inhibitors of neuronal nitric oxide synthase. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6495-9.