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]
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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: CHEBI:18723
CAS Number: 22083-74-5
TTD ID: D02BPT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Neuronal acetylcholine receptor beta-2 (CHRNB2)	DTT	CHRNB2	7.10E-08	-0.15	-0.85

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: 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).