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]
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
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.