Details of the Drug

General Information of Drug (ID: DMB9PDA)

Drug Name

arpromidine

Synonyms

Arpromidine; 106669-71-0; Arpromidinum; Arpromidina; Arpromidine [INN]; Arpromidinum [INN-Latin]; Arpromidina [INN-Spanish]; AC1Q4NMJ; SCHEMBL138015; CHEMBL293802; SCHEMBL9710060; GTPL1221; BDBM86171; AC1L2472; PDSP2_001296; PDSP1_001312; NSC_65895; CAS_65895; L000115; Guanidine, N-(3-(4-fluorophenyl)-3-(2-pyridinyl)propyl)-N'-(3-(1H-imidazol-4-yl)propyl)-; 1-[3-(4-fluorophenyl)-3-(2-pyridyl)propyl]-n2-[3-(1h-imidazol-4-yl)propyl]guanidine; (+-)-1-(3-(p-Fluorophenyl)-3-(2-pyridyl)propyl)-3-(3-imidazol-4-ylpropyl)guanidine

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

380.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H25FN6
IUPAC Name: 1-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
Canonical SMILES: C1=CC=NC(=C1)C(CCNC(=NCCCC2=CN=CN2)N)C3=CC=C(C=C3)F
InChI: InChI=1S/C21H25FN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
InChIKey: KZZIVOLMJPSDEP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65895
CAS Number: 106669-71-0
TTD ID: D08SLS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H1 receptor (H1R)	TTTIBOJ	HRH1_HUMAN	Antagonist	[2]
Histamine H2 receptor (H2R)	TTQHJ1K	HRH2_HUMAN	Agonist	[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 H1 receptor (H1R)	DTT	HRH1	6.74E-01	0.13	0.43

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: 1221).
2	Multiple differences in agonist and antagonist pharmacology between human and guinea pig histamine H1-receptor. J Pharmacol Exp Ther. 2003 Jun;305(3):1104-15.
3	Probing ligand-specific histamine H1- and H2-receptor conformations with NG-acylated Imidazolylpropylguanidines. J Pharmacol Exp Ther. 2006 Apr;317(1):139-46.