| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 2nd, 2008 | 21 | Yes |
Popular Name: Tropisetron Hydrochloride Tropisetron Hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 105826-92-4 , 105826-92-4, 89565-68-4 , 89565-68-4 , [89565-68-4]
1H-Indole-3-carboxylic acid (1S,3R,5R)-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
1H-Indole-3-carboxylic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
1H-indole-3-carboxylic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, monohydrochloride
3-Tropanyl-indole-3-carboxylate hydrochloride
8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate
89565-68-4; D02130; Navoban (TN); Tropisetron (INN)
CPD000469156; SAM001246576; TROPISETRON HCl
CPD000469156; SAM001246576; tropisetron hydrochloride
| 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) | 2.72 | 9.34 | -42.94 | 2 | 4 | 1 | 47 | 285.367 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | 5-HT Receptor | Selleck Chemicals |
| mechanism | 5HT3-Receptor antagonist | IBScreen Bioactives |
| Indications | antiemetic | KeyOrganics Bioactives |
| PUBCHEM_PATENT_ID | EP0450757A3; EP0596933A1; EP0604494A1; EP0604494B1; EP0609278A1; EP0617620A1; EP0617620B1; EP0625149A1; EP0643600B1; EP0648766A1; EP0659183A1; EP0715855A2; EP0721949A1; EP0721949B1; EP0725068A1; EP0734381A1; EP0734381B1; EP0737192A1; EP0739336A1; EP073933 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0850050B1 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0954314A1 | IBM Patent Data |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02985t; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02985t; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Therapy | Selective 5-HT3 serotonin receptor antagonist | SMDC Iconix |
| biological_use | Used as an emetic for the control of nausea during chemotherapy | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 10000 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.33 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.