Basic information
- CAS
126347-69-1- Standard SMILES
CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C- InChIKey
RCSLUNOLLUVOOG-NSHDSACASA-N- Molecular formula
- C16H20ClN3S
- Average molar mass
- 321.9 g/mol
- Monoisotopic mass
- 321.1066465
Overview
R-82913 has been reported in Calophyllum inophyllum with data available.
Names & identifiers
- Preferred name
- R-82913
- IUPAC
- (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
- English name
- R 82913
- Molecular formula
- C16H20ClN3S
- Molecular weight
- 321.87
Names & synonyms
R-829139-Cl-Tibo126347-69-19-Cmbibr82913R 829134FOI87E52PTIBO-R-82913DTXSID30155158NSC-6376539-Chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thioneRefChem:930519
Show more names
TIBO-R829139-Chloro TIBOR82913. 9-CmbibNSC 637653, 9-Cl-Tibo4,5,6,7-Tetrahydro-5α-methyl-6-(3-methyl-2-butenyl)-9-chloroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione(+)-(S)-4,5,6,7-tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazobenzodiazepine-2(1H)-thione
DTXCID00776494-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONECHEMBL2934984,5,6,7-Tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepin-2-(1H)-thione(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione(5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thioneTB9NSC 637653
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 449
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 429.7 · 429.7±55.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 11.35 · 11.35±0.40(Predicted)
- FDA UNII
- 4 FOI87E52P · 4FOI87E52P
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template.
Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS.
Applications
UsesR82913 (9-Cl-TIBO) is a potent and high selective inhibitor of HIV-1 reverse transcriptase with antiviral activity on both an RNA template (negative strand synthesis) and a DNA template (positive strand synthesis). R82913 inhibits the replication of different strains of HIV-I in CEM cells with a median IC50 value of of 0.15 μM[1][2].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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