Details of the Drug

General Information of Drug (ID: DMOZEN6)

Drug Name
RJR-2403
Synonyms
Metanicotine; Rivanicline; RJR-2403; Trans-metanicotine; 15585-43-0; Rivanicline [INN]; 538-79-4; (E)-Metanicotine; UNII-6H35LF645A; NSC 66331; 3-Buten-1-amine, N-methyl-4-(3-pyridinyl)-; TC-2403; AI3-18211; CHEMBL132966; 6H35LF645A; (3E)-N-Methyl-4-(pyridin-3-yl)but-3-en-1-amine; But-3-en-1-amine, N-methyl-4-(pyridin-3-yl)-, (E)-; Pyridine, 3-(4-(methylamino)-1-butenyl)-; (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine; (3E)-N-methyl-4-(3-pyridinyl)-3-buten-1-amine
Indication
Disease Entry ICD 11 Status REF
Cognitive impairment 6D71 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 162.23
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H14N2
IUPAC Name
(E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine
Canonical SMILES
CNCC/C=C/C1=CN=CC=C1
InChI
InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+
InChIKey
JUOSGGQXEBBCJB-GORDUTHDSA-N
Cross-matching ID
PubChem CID
5310967
CAS Number
15585-43-0
DrugBank ID
DB05855
TTD ID
D03UID

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinic acetylcholine receptor (nAChR) TTJSZTB NOUNIPROTAC Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 3994).
2 The therapeutic potential of nicotinic acetylcholine receptor agonists for pain control. Expert Opin Investig Drugs. 2001 Oct;10(10):1819-30.