![structure of (3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl {(2s,3r)-4-[({2-[(1-Cyclopentylpiperidin-4-Yl)amino]-1,3-Benzothiazol-6-Yl}sulfonyl)(2-Methylpropyl)amino]-3-Hydroxy-1-Phenylbutan-2-Yl}carbamate](https://molwiki.oss-cn-hongkong.aliyuncs.com/structure/05/1000287-05-7.svg)
(3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl {(2s,3r)-4-[({2-[(1-Cyclopentylpiperidin-4-Yl)amino]-1,3-Benzothiazol-6-Yl}sulfonyl)(2-Methylpropyl)amino]-3-Hydroxy-1-Phenylbutan-2-Yl}carbamate
Names and Identifiers of 1000287-05-7
CAS Number |
1000287-05-7 |
|---|---|
IUPAC Name |
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate |
InChI |
InChI=1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/t30-,32-,33+,34-,36+/m0/s1 |
InChIKey |
JQUNFHFWXCXPRK-AMMMHQJVSA-N |
Canonical SMILES |
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NC6CCN(CC6)C7CCCC7 |
Isomeric SMILES |
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NC6CCN(CC6)C7CCCC7 |
UNII |
0151W500HP |
Physical and chemical properties of 1000287-05-7
Molecular Formula |
C38H53N5O7S2 |
|---|---|
Molecular Weight |
755.99 |
Applications of 1000287-05-7
TMC310911 is primarily investigated for:
- HIV Treatment: As a protease inhibitor, it is being studied for its effectiveness in treating HIV-infected individuals, particularly those with resistant strains.
- COVID-19 Therapy: Due to its potential to inhibit SARS-CoV-2 proteases, research is ongoing to evaluate its efficacy against COVID-19.
These applications highlight TMC310911's versatility as an antiviral agent.
Interaction Studies of 1000287-05-7
Research indicates that TMC310911 may interact with various drugs and substances, potentially affecting their pharmacokinetics:
- Almasilate: May decrease absorption and serum concentration of TMC310911.
- Alprazolam: Can increase serum concentration when combined with TMC310911.
These interactions necessitate careful consideration during co-administration with other medications to avoid reduced efficacy or increased toxicity.
Biological Activity of 1000287-05-7
TMC310911 exhibits potent antiviral activity against a wide range of HIV-1 strains. Its ability to inhibit drug-resistant variants makes it a promising candidate for patients with limited treatment options. In addition to its antiviral properties against HIV, preliminary studies indicate that TMC310911 may also inhibit the main protease of SARS-CoV-2, suggesting potential applications in treating COVID-19. The compound has shown stability and favorable binding interactions with key amino acids in the viral proteases during molecular docking studies.