| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 13 | Yes |
Popular Name: Cotinine Cotinine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 110952-70-0 , 486-56-6 , 486-56-6, 5695-98-7 [fuma , 486-56-6, 5695-98-7[fumarate] , 5695-98-7 , 75202-09-4 , [486-56-6]
(-)-Cotinine; CPD000449278; SAM001247007
(-)-Cotinine;(S)-(-)-Cotinine;(S)-Cotinine;Cotinina;Cotininum;S-(-)-Cotinine
(5S)-1-Methyl-5-pyridin-3-ylpyrrolidin-2-one
(S)-(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone
(S)-(-)-Cotinine; (S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone; (S)-Cotinine; cotinine
(S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone; Cotinine (-); bmse000577
(S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one
(S)-1-Methyl-5-pyridin-3-yl-pyrrolidin-2-one
1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
486-56-6; Cotinine (-); Prestwick_134
5695-98-7; Cotinine fumarate (USAN); D03596
Cotinine (INN); Cotinine Fumarate (USAN)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.41 | 4.31 | -11.15 | 0 | 3 | 0 | 33 | 176.219 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.41 | 4.83 | -43.66 | 1 | 3 | 1 | 34 | 177.227 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 145-147?/3mm | Alfa-Aesar |
| BP | 145-147°/3 mm | Matrix Scientific |
| Boiling_Point | 145-147°/3mm | Alfa-Aesar |
| Melting_Point | 34-39? | Alfa-Aesar |
| Melting_Point | 34-39° | Alfa-Aesar |
| Purity | 97% | Matrix Scientific |
| biological_source | Alkaloid from leaf tobacco (Nicotiana tabacum), also detected in Duboisia hopwoodii (Solanaceae) | ZereneX Building Blocks |
| biological_use | Antidepressant | IBScreen Bioactives |
| biological_use | Improves mental function in treating schizophrenia, Alzheimer's and Parkinson's diseases | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100252 | NIH Clinical Collection via PubChem |
| mechanism | Prevents neuron death | ZereneX Building Blocks |
| biological_use | Psychostimulant | IBScreen Bioactives ZereneX Building Blocks |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100252 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACH10-2-E | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic | Eukaryotes | 620 | 0.67 | Binding ≤ 10μM |
| ACHA3-4-E | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic | Eukaryotes | 620 | 0.67 | Binding ≤ 10μM |
| ACHA4-1-E | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic | Eukaryotes | 620 | 0.67 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 620 | 0.67 | Binding ≤ 1μM |
| ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 620 | 0.67 | Binding ≤ 1μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 620 | 0.67 | Binding ≤ 1μM |
| ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 620 | 0.67 | Binding ≤ 10μM |
| ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 620 | 0.67 | Binding ≤ 10μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 620 | 0.67 | Binding ≤ 10μM |
