Tivirapine

Identification

Generic Name
Tivirapine
DrugBank Accession Number
DB08600
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 321.868
Monoisotopic: 321.106646052
Chemical Formula
C16H20ClN3S
Synonyms
  • Tivirapine
External IDs
  • R-87027

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Medicalerrors
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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
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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

General References
Not Available
PubChem Compound
3000323
PubChem Substance
99445071
ChemSpider
2271977
BindingDB
50369418
ChEMBL
CHEMBL58711
PDBe Ligand
TBO
PDB Entries
1hnv / 1uwb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.031 mg/mLALOGPS
logP3.23ALOGPS
logP4.23ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)6.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area18.51 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity96.02 m3·mol-1ChemAxon
Polarizability34.15 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.874
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.7621
P-glycoprotein inhibitor IInhibitor0.8355
P-glycoprotein inhibitor IIInhibitor0.7956
Renal organic cation transporterInhibitor0.6118
CYP450 2C9 substrateNon-substrate0.8246
CYP450 2D6 substrateNon-substrate0.7843
CYP450 3A4 substrateSubstrate0.6066
CYP450 1A2 substrateInhibitor0.5787
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.7103
CYP450 2C19 inhibitorInhibitor0.5169
CYP450 3A4 inhibitorInhibitor0.7439
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8873
Ames testNon AMES toxic0.5637
CarcinogenicityNon-carcinogens0.8907
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5711 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7356
hERG inhibition (predictor II)Inhibitor0.5492
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
  1. 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 on September 15, 2010 21:33 / Updated on February 21, 2021 18:52