Details of the Drug

General Information of Drug (ID: DMN4ABU)

Drug Name

[125I]iodophenpropit

Synonyms

(1S)-1-[3-(3H-Imidazol-4-yl)propylsulfanyl]-N-[2-(4-iodophenyl)ethyl]methanediamine; (1S)-1-[3-(3H-imidazol-4-yl)propylsulfanyl]-N-[2-(4-iodophenyl)ethyl]methanediamine; [125I]IODOPHENPROPIT; AC1NSK68; GTPL3960; GTPL1266; IODOPHENPROPIT

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)

416.3

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H21IN4S
IUPAC Name: (1S)-1-[3-(1H-imidazol-5-yl)propylsulfanyl]-N'-[2-(4-iodophenyl)ethyl]methanediamine
Canonical SMILES: C1=CC(=CC=C1CCN[C@H](N)SCCCC2=CN=CN2)I
InChI: InChI=1S/C15H21IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11,15,19H,1-2,7-9,17H2,(H,18,20)/t15-/m0/s1
InChIKey: UWFACTDPNOOPFV-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 5311186
TTD ID: D03ECU

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	Antagonist	[2]
Histamine H4 receptor (H4R)	TTXJ178	HRH4_HUMAN	Inhibitor	[3]

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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: 3960).
2	Characterization of the binding of the first selective radiolabelled histamine H3-receptor antagonist, [125I]-iodophenpropit, to rat brain. Br J Pharmacol. 1994 Oct;113(2):355-62.
3	Discovery of novel human histamine H4 receptor ligands by large-scale structure-based virtual screening. J Med Chem. 2008 Jun 12;51(11):3145-53.