Details of the Drug

General Information of Drug (ID: DMWDCV1)

Drug Name

N-[3H]alpha-methylhistamine

Synonyms

N-alpha-methylhistamine; 1H-Imidazole-4-ethanamine, N-methyl-; 4-(2-Methylaminoethyl)imidazole; N(sup alpha)-Methylhistamine; NAMH; Nalpha-Methylhistamine; UNII-Y7QR253130; N(alpha)-methylhistamine; Y7QR253130; Imidazole, 4-[2-(methylamino)ethyl]-; Imidazole, 4-(2-(methylamino)ethyl)-; [2-(1H-imidazol-5-yl)ethyl](methyl)amine; 2-(3H-imidazol-4-yl)-N-methylethanamine; [3H]-Na-methylhistamine; [3H]NAMH; N-alpha-methyl histamine

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)

125.17

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C6H11N3
IUPAC Name: 2-(1H-imidazol-5-yl)-N-methylethanamine
Canonical SMILES: CNCCC1=CN=CN1
InChI: InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKey: PHSPJQZRQAJPPF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 912
CAS Number: 673-50-7
TTD ID: D08ECP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Agonist	[2]
Histamine H4 receptor (H4R)	TTXJ178	HRH4_HUMAN	Agonist	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Histamine H3 receptor (HRH3)	OT7GF3AI	HRH3_HUMAN	Protein Interaction/Cellular Processes	[4]

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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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

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: 1239).
2	Molecular and pharmacological characterization of the mouse histamine H3 receptor. Eur J Pharmacol. 2003 Apr 25;467(1-3):57-65.
3	Histamine induces cytoskeletal changes in human eosinophils via the H(4) receptor. Br J Pharmacol. 2003 Nov;140(6):1117-27.
4	Discovery of two clinical histamine H(3) receptor antagonists: trans-N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidinylmethyl)phenyl]cyclobutanecarboxamide (PF-03654746) and trans-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide (PF-03654764). J Med Chem. 2011 Nov 10;54(21):7602-20. doi: 10.1021/jm200939b. Epub 2011 Oct 7.