| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 6th, 2004 | 23 | Yes |
Popular Name: Benztropine mesylate Benztropine mesylate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 86-13-5 , 102701-02-0 , 132-17-2 , 86-13-5 , [132-17-2] , [6148-20-5]
3-(Benzhydryloxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate
3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane
3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
BAN); Benztropine (BAN); Benztropine Mesilate (JAN); Benztropine Mesylate (FDA
benzatropina; benzatropine; benzatropinum
benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether methanesulfonate; nsc42199
Benztropine (BAN); Benzatropine (BAN
Benztropine Mesylate; CPD000394012; Cogentin Mesylate; SAM002548938
CPD000394012; Cogentin Mesylate; SAM002548938
| 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) | 4.27 | 12.85 | -32.6 | 1 | 2 | 1 | 14 | 308.445 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.21e-03 g/l | DrugBank-approved |
| MP | 133 - 135 | Enamine Building Blocks |
| MP | 133...135 | Enamine Building Blocks |
| MP | 134 - 135 | Enamine Building Blocks |
| MP | 135 - 135 | Enamine Building Blocks |
| MP | 135 - 137 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| biological_use | Also has antihistaminic props. and acts as appetite stimulant for livestock | IBScreen Bioactives |
| mechanism | Anticholinergic agent | IBScreen Bioactives |
| biological_use | Antiparkinsonian drug | IBScreen Bioactives IBScreen Bioactives |
| Target | Histamine Receptor | Selleck Chemicals |
| Therapy | Muscarinic acetylcholine receptor antagonist | SMDC MicroSource |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207711137; 1 methanesulfonic acid | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 207711137; SALT: 1 methanesulfonic acid | NIH Clinical Collection via PubChem |
| PUBCHEM_PATENT_ID | US5792775 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-2-E | Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| ACM2-3-E | Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 312 | 0.40 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 5150 | 0.32 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 403 | 0.39 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 5), Other | Other | 130 | 0.42 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 5012 | 0.32 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 403 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 312 | 0.40 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 118 | 0.42 | Binding ≤ 1μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 0.59 | 0.56 | Binding ≤ 1μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 2.6 | 0.52 | Binding ≤ 1μM |
| Z50597 | Z50597 | Rattus Norvegicus | 130 | 0.42 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 118 | 0.42 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 312 | 0.40 | Binding ≤ 10μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 0.59 | 0.56 | Binding ≤ 10μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 2.6 | 0.52 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 130 | 0.42 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 5150 | 0.32 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 403 | 0.39 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1995.26231 | 0.35 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 403 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Muscarinic acetylcholine receptors | |
| Na+/Cl- dependent neurotransmitter transporters |
