R-(+)-Cotinine

Details

• Internal ID: 4a60a194-396b-490a-8c3e-dcfbb366413c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyrrolidinylpyridines
• IUPAC Name: (5R)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
• SMILES (Canonical): CN1C(CCC1=O)C2=CN=CC=C2
• SMILES (Isomeric): CN1[C@H](CCC1=O)C2=CN=CC=C2
• InChI: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m1/s1
• InChI Key: UIKROCXWUNQSPJ-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.094963011 g/mol
• Topological Polar Surface Area (TPSA): 33.20 Ų
• XlogP: -0.30

Synonyms

• 32162-64-4
• (5R)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
• (R)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• CAS-486-56-6
• Lopac-C-5923
• (5R)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• CHEMBL365343
• SCHEMBL10899074
• HY-B1178A
• DTXSID401336690
• TNP00100
• PDSP1_000114
• PDSP2_000114
• AKOS006277829
• NCGC00015249-01
• NCGC00016466-01
• NCGC00016466-02
• CS-0255536
• J-018660
• (5R)-(+)-1-Methyl-5-(3-pyridiyl)-2-pyrrolidinone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4040	P28482	MAP kinase ERK2	5 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	0.9 nM	Potency	via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	25.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.89%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.84%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.83%	86.33%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.76%	94.55%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.58%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	81.23%	97.05%
CHEMBL255	P29275	Adenosine A2b receptor	81.15%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.32%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.31%	99.23%

Plants that contains it

• Nicotiana alata

Cross-Links

• PubChem: 21907
• LOTUS: LTS0205625
• wikiData: Q105273428