Details of the Drug

General Information of Drug (ID: DM38VYQ)

Drug Name
Pentolinium
Synonyms Pentolineum; Pentolonium; Pentolonum; 1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium); 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium
Indication
Disease Entry ICD 11 Status REF
Hypotension BA20-BA21 Approved [1]
Therapeutic Class
Antihypertensive Agents
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 240.43
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C15H32N2+2
IUPAC Name
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium
Canonical SMILES
C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C
InChI
InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2
InChIKey
XSBSKEQEUFOSDD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5850
ChEBI ID
CHEBI:347401
CAS Number
144-44-5
UNII
ULL76WPU5X
DrugBank ID
DB01090
TTD ID
D0IX1A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuronal acetylcholine receptor alpha-4 (CHRNA4) TT4H1MQ ACHA4_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hypotension
ICD Disease Classification BA20-BA21
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neuronal acetylcholine receptor alpha-4 (CHRNA4) DTT CHRNA4 3.51E-10 -0.15 -0.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drug information of Pentolinium, 2008. eduDrugs.
2 Nicotinic and nonnicotinic receptor-mediated actions of vinblastine. Proc Soc Exp Biol Med. 1993 Jul;203(3):372-6.