| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2008 | 14 | Yes |
Popular Name: Selegiline hydrochloride Selegiline hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 14611-51-9 , 14611-52-0 , 2079-54-1 , 2323-36-6
(-)-(N)-Methyl-N-((1R)-1-methyl-2-phenylethyl)prop-2-yn-1-amine
(-)-phenylisopropylmethylpropynylamine; Selegiline HCl; Selegiline hydrochloride
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
(R)-(-)-N,alpha-Dimethyl-N-2-propinylphenethylamine
(R)-(-)-N-Methyl-N-(1-phenyl-2-propyl)-2-propinylamin
(R)-N-Methyl-N-(1-phenylpropan-2-yl)prop-2-yn-1-amine hydrochloride
14611-51-9; C07245; Selegiline
14611-51-9; D03731; Emsam (TN); Selegiline (USAN/INN)
14611-52-0; D00785; Eldepryl (TN); Selegiline hydrochloride (JAN/USP)
14611-52-0; Prestwick_846; Selegiline hydrochloride
2079-54-1 (deprenyl.hydrochloride)
4-fluorodeprenyl, (-)-isomer; C13H17N; LS-171873
Benzeneethanamine, N,Alpha-dimethyl-N-2-propynyl-(R)- [CAS]; CPD000449328; SAM001246969
Benzeneethanamine, N,alpha-dimethyl-N-2-propynyl-, (R)-
Benzeneethanamine, N,alpha-methyl-N-2-propynyl-, (alphaR)-
CPD000449328; DEPRENALIN; SAM002589926
CPD000449328; SAM001246969; Selegiline hydrochloride
CPD000449328; SAM002589926; Selegiline hydrochloride
L-Deprenalin;Selegilina [INN-Spanish];Selegilinum [INN-Latin]
methyl(1-phenylpropan-2-yl)prop-2-yn-1-ylamine hydrochloride
Methyl-((R)-1-methyl-2-phenyl-ethyl)-prop-2-ynyl-amine
N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-amine
N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine
selegilina; selegiline; selegilinum
Selegiline Transdermal System (STS) patch
| 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) | 2.64 | 6.48 | -3.01 | 0 | 1 | 0 | 3 | 187.286 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.54e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| biological_use | Anorexic agent | IBScreen Bioactives |
| Indications | antidepressant, early stage Parkinson's | KeyOrganics Bioactives |
| Indications | antidepressant, early stage Parkinsons, senile dementia | KeyOrganics Bioactives |
| Therapy | antidepressant, MAO inhibitor, antiparkinsonian | SMDC Pharmakon |
| biological_use | Antiparkinsonian drug | IBScreen Bioactives ZereneX Building Blocks |
| Patent Database Links | EP1256343; EP1561461; EP1671628; EP1693062; EP1704859; EP1733719; EP1749525; EP1834638; US2002147336; US2003026850; US2004133012; US2004176595; US2004254182; US2005009870; US2005014786; US2005080087; US2006111339; US2006258715; US2007178155; US2007190043 | ChEBI |
| Patent Database Links | EP1655029; EP1733719 | ChEBI |
| mechanism | Monoamine oxidase (type B) inhibitor | ZereneX Building Blocks |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-7045; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE SOLID; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101891; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-7045; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE SOLID | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101891; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Therapy | Selective MAO-B inhibitor; anti-Parkinsonian agent | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-1-E | Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic | Eukaryotes | 3800 | 0.54 | Binding ≤ 10μM |
| AOFB-1-E | Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic | Eukaryotes | 970 | 0.60 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 67.25 | 0.72 | Binding ≤ 1μM |
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 13 | 0.79 | Binding ≤ 1μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 13 | 0.79 | Binding ≤ 1μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 1000 | 0.60 | Binding ≤ 1μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 0.1 | 1.00 | Binding ≤ 1μM |
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 3800 | 0.54 | Binding ≤ 10μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 1200 | 0.59 | Binding ≤ 10μM |
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 1200 | 0.59 | Binding ≤ 10μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 1000 | 0.60 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 0.1 | 1.00 | Binding ≤ 10μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 13 | 0.79 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Metabolism of serotonin | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle |
