Lerisetron
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Lerisetron
- DrugBank Accession Number
- DB12964
- Background
Lerisetron has been used in trials studying the supportive care of Nausea and Vomiting and Testicular Germ Cell Tumor.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 292.386
Monoisotopic: 292.16879666 - Chemical Formula
- C18H20N4
- Synonyms
- Lerisetron
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- Benzimidazoles / Dialkylarylamines / N-substituted imidazoles / Benzene and substituted derivatives / Aminoimidazoles / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminoimidazole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q36R82SXRG
- CAS number
- 143257-98-1
- InChI Key
- PWWDCRQZITYKDV-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
- IUPAC Name
- 1-benzyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole
- SMILES
- C(N1C2=CC=CC=C2N=C1N1CCNCC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 65997
- PubChem Substance
- 347829104
- ChemSpider
- 59389
- BindingDB
- 50103072
- ChEMBL
- CHEMBL56900
- ZINC
- ZINC000000007943
- Wikipedia
- Lerisetron
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Unknown Status Supportive Care Nausea and vomiting / Testicular Germ Cell Tumors 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.435 mg/mL ALOGPS logP 3.01 ALOGPS logP 3.46 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) 8.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 33.09 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 89.14 m3·mol-1 Chemaxon Polarizability 32.97 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-cf2948f14bf4a7dea289 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-937519b944bb091ab00e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-2a4631d3bde801091775 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-0690000000-067e6595138b614f3482 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-4490000000-1d3150ac2983c085f9a8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pc0-1790000000-0da92f4538d16529c54d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.4198816 predictedDarkChem Lite v0.1.0 [M-H]- 161.54597 predictedDeepCCS 1.0 (2019) [M+H]+ 180.4406816 predictedDarkChem Lite v0.1.0 [M+H]+ 163.90398 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.9511816 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.99715 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:38 / Updated at February 21, 2021 18:54