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]
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
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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 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) 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.