Tivirapine
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Identification
- Generic Name
- Tivirapine
- DrugBank Accession Number
- DB08600
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 321.868
Monoisotopic: 321.106646052 - Chemical Formula
- C16H20ClN3S
- Synonyms
- Tivirapine
- External IDs
- R-87027
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodiazepines
- Sub Class
- 1,4-benzodiazepines
- Direct Parent
- 1,4-benzodiazepines
- Alternative Parents
- Benzimidazoles / Aralkylamines / 1,4-diazepines / N-substituted imidazoles / Imidazolethiones / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Trialkylamines / Thioureas show 4 more
- Substituents
- 1,4-benzodiazepine / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Benzimidazole show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7WP69N3Y3Y
- CAS number
- 137332-54-8
- InChI Key
- ZNFFMCYSMBXZQU-NSHDSACASA-N
- InChI
- InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
- IUPAC Name
- (11S)-7-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene-2-thione
- SMILES
- [H]N1C(=S)N2C[C@H](C)N(CC=C(C)C)CC3=C(Cl)C=CC1=C23
References
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.031 mg/mL ALOGPS logP 3.23 ALOGPS logP 4.23 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 9.84 Chemaxon pKa (Strongest Basic) 6.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 18.51 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 96.02 m3·mol-1 Chemaxon Polarizability 34.15 Å3 Chemaxon Number of Rings 3 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
Property Value Probability Human Intestinal Absorption + 0.997 Blood Brain Barrier + 0.874 Caco-2 permeable + 0.5 P-glycoprotein substrate Substrate 0.7621 P-glycoprotein inhibitor I Inhibitor 0.8355 P-glycoprotein inhibitor II Inhibitor 0.7956 Renal organic cation transporter Inhibitor 0.6118 CYP450 2C9 substrate Non-substrate 0.8246 CYP450 2D6 substrate Non-substrate 0.7843 CYP450 3A4 substrate Substrate 0.6066 CYP450 1A2 substrate Inhibitor 0.5787 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.7103 CYP450 2C19 inhibitor Inhibitor 0.5169 CYP450 3A4 inhibitor Inhibitor 0.7439 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8873 Ames test Non AMES toxic 0.5637 Carcinogenicity Non-carcinogens 0.8907 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5711 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7356 hERG inhibition (predictor II) Inhibitor 0.5492
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-066u-9162000000-d77a2cfe3b6c0ad3fb14 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-0a9de810dda39f45e237 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-4059000000-9731e9bf8c87bea93c11 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0059000000-2913530ae93f29ccdc48 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9023000000-b4899e366307651d78de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01x0-1090000000-402396d5017fe7a9667c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9230000000-809876446d27ec4ca637 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]- 171.1988 predictedDeepCCS 1.0 (2019) [M+H]+ 173.55681 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.04771 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:33 / Updated at February 21, 2021 18:52