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131645-71-1 | Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-, (5R)-
CAS No: 131645-71-1 Catalog No: AG000ZJ8 MDL No:
Product Description
Catalog Number:
AG000ZJ8
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-, (5R)-
CAS Number:
131645-71-1
Molecular Formula:
C16H20ClN3S
Molecular Weight:
321.8681
IUPAC Name:
(11R)-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
InChI:
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m1/s1
InChI Key:
RCSLUNOLLUVOOG-LLVKDONJSA-N
SMILES:
CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@H]1C)c(=S)[nH]3)C
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
321.107g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.867g/mol
Monoisotopic Mass:
321.107g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method. | Journal of medicinal chemistry 19981217 |
| 1,2,5-Benzothiadiazepine and pyrrolo[2,1-d]-[1,2,5]benzothiadiazepine derivatives with specific anti-human immunodeficiency virus type 1 activity. | Antiviral chemistry & chemotherapy 19980301 |
| Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo [4,5,1-jk][1,4]benzodiazepin-2(1H)-one (TIBO) derivatives. 3. | Journal of medicinal chemistry 19950303 |
| New tetrahydroimidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one and -thione derivatives are potent inhibitors of human immunodeficiency virus type 1 replication and are synergistic with 2',3'-dideoxynucleoside analogs. | Antimicrobial agents and chemotherapy 19941201 |
| Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-on e (TIBO) derivatives. 2. | Journal of medicinal chemistry 19911101 |
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