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126233-96-3 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-
CAS No: 126233-96-3 Catalog No: AG000SDF MDL No:
Product Description
Catalog Number:
AG000SDF
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-
CAS Number:
126233-96-3
Molecular Formula:
C16H21N3O
Molecular Weight:
271.3574
IUPAC Name:
11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C16H21N3O/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)
InChI Key:
LOFKLFWOTPCHJG-UHFFFAOYSA-N
SMILES:
CC(=CCN1Cc2cccc3c2n(CC1C)c(=O)[nH]3)C
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.168g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.364g/mol
Monoisotopic Mass:
271.168g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| QSAR modeling with the electrotopological state: TIBO derivatives. | Journal of chemical information and computer sciences 20010101 |
| Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). | Bioorganic & medicinal chemistry 19991101 |
| 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 |
| Synthesis and biological activity of novel nonnucleoside inhibitors of HIV-1 reverse transcriptase. 2-Aryl-substituted benzimidazoles. | Journal of medicinal chemistry 19971219 |
| Highly potent oxathiin carboxanilide derivatives with efficacy against nonnucleoside reverse transcriptase inhibitor-resistant human immunodeficiency virus isolates. | Antimicrobial agents and chemotherapy 19970401 |
| Design and synthesis of novel inhibitors of HIV-1 reverse transcriptase. | Journal of medicinal chemistry 19950609 |
| Selective non-nucleoside HIV-1 reverse transcriptase inhibitors. New 2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-ones and related compounds with anti-HIV-1 activity. | Journal of medicinal chemistry 19930820 |
| Specific inhibition of the reverse transcriptase of human immunodeficiency virus type 1 and the chimeric enzymes of human immunodeficiency virus type 1 and type 2 by nonnucleoside inhibitors. | Antimicrobial agents and chemotherapy 19930501 |
| Human immunodeficiency virus type 1 mutants resistant to nonnucleoside inhibitors of reverse transcriptase arise in tissue culture. | Proceedings of the National Academy of Sciences of the United States of America 19911215 |
| 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 |
| 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. | Journal of medicinal chemistry 19910201 |
| Potent and selective inhibition of HIV-1 replication in vitro by a novel series of TIBO derivatives. | Nature 19900201 |
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