Details of the Drug

General Information of Drug (ID: DM9E2YI)

Drug Name
[3H]nicotine
Synonyms
3-(1-methylpyrrolidin-2-yl)pyridine; 22083-74-5; Nikotin; (R,S)-Nicotine; Black Leaf 40; Pyridine, 3-(1-methyl-2-pyrrolidinyl)-; Black leaf; Nicotine alkaloid; Nicotin; Nicocide; Tendust; (RS)-Nicotine; Nico-dust; Emo-nik; Nico-Fume; Mach-Nic; Nic-Sal; Nicotina; Nikotyna; CHEMBL440464; (+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine; NSC5065; SNICXCGAKADSCV-UHFFFAOYSA-N; BRN 0082111; 3-(1-Methyl-2-pyrrolidinyl)pyridine
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) 162.23
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H14N2
IUPAC Name
3-(1-methylpyrrolidin-2-yl)pyridine
Canonical SMILES
CN1CCCC1C2=CN=CC=C2
InChI
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
InChIKey
SNICXCGAKADSCV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
942
ChEBI ID
CHEMBL440464
CAS Number
22083-74-5
TTD ID
D02BPT
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuronal acetylcholine receptor beta-2 (CHRNB2) TT5KPZR ACHB2_HUMAN Agonist [2]
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
Neuronal acetylcholine receptor beta-2 (CHRNB2) DTT CHRNB2 7.10E-08 -0.15 -0.85
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: 3978).
2 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. (Target id: 465).