Darunavir Ethanolate

Modify Date: 2024-01-03 16:57:06

Darunavir Ethanolate Structure
Darunavir Ethanolate structure
 Common Name Darunavir Ethanolate
CAS Number 635728-49-3 Molecular Weight 593.732
Density N/A Boiling Point N/A
Molecular Formula C29H43N3O8S Melting Point N/A
MSDS Chinese USA Flash Point N/A

 Use of Darunavir Ethanolate


Darunavir ethanolate (TMC114 ethanolate) is a potent HIV protease inhibitor used to treat and prevent HIV/AIDS. Darunavir has a Ki of 1 nM for wild type HIV-1 protease.

 Names

Name [14C]-Darunavir ethanolate
Synonym More Synonyms

 Darunavir Ethanolate Biological Activity

Description Darunavir ethanolate (TMC114 ethanolate) is a potent HIV protease inhibitor used to treat and prevent HIV/AIDS. Darunavir has a Ki of 1 nM for wild type HIV-1 protease.
Related Catalog
Target

Ki: 1 nM (WT HIV-1 protease)[1]
In Vitro Darunavir is a broad-spectrum potent inhibitor active against HIV-1 clinical isolates with minimal cytotoxicity. Darunavir forms hydrogen bonds with the conserved main-chain atoms of Asp29 and Asp30 of the protease. These interactions are proposed to be critical for the potency of this compound against HIV isolates that are resistant to multiple protease inhibitors[1]. In an in vitro study in MT-2 cells, the potency of darunavir is greater than that of saquinavir, amprenavir, nelfinavir, indinavir, lopinavir and ritonavir. Darunavir is primarily metabolized by the hepatic cytochrome P450 (CYP) enzymes, primarily CYP3A. The ‘boosting’ dose of ritonavir acts an an inhibitor of CYP3A, thereby increasing darunavir bioavailability[2].
In Vivo Darunavir is effective against wild-type and PI-resistant HIV, and has an oral bioavailability of 37%. It needs to be combined with ritonavir, which increases the bioavailability to 82%[3].
References

[1]. Tie Y, et al. High resolution crystal structures of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017) active against multi-drug-resistant clinical strains. J Mol Biol. 2004 Apr 23;338(2):341-52.

[2]. McKeage K, et al. Darunavir: a review of its use in the management of HIV infection in adults. Drugs. 2009;69(4):477-503.

[3]. Bhalekar MR, et al. In-vivo bioavailability and lymphatic uptake evaluation of lipid nanoparticulates of darunavir. Drug Deliv. 2016 Sep;23(7):2581-2586.

 Chemical & Physical Properties

Molecular Formula C29H43N3O8S
Molecular Weight 593.732
Exact Mass 593.277100
PSA 169.03000
LogP 4.42680
Storage condition -20℃

 Safety Information

HS Code 29334900

 Synthetic Route

erythro-N-Boc-D-phenylalanine epoxide structure

erythro-N-Boc-D...

CAS#:98818-34-9

~%

Darunavir Ethanolate Structure

Darunavir Ethanolate

CAS#:635728-49-3
Literature: Vellanki, Siva Rama Prasad; Sahu, Arabinda; Katukuri, Aravind Kumar; Vanama, Vikram; Kothari, Satishbabu; Ponnekanti, Venkata Suryanarayana; Datta, Debashish Patent:   US2012/251826 A1, 2012 ;
Ethanol structure

Ethanol

CAS#:64-17-5
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (4-nitrophenyl) carbonate structure

(3R,3aS,6aR)-he...

CAS#:192725-55-6
4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide structure

4-Amino-N-((2R,...

CAS#:169280-56-2

~83%

Darunavir Ethanolate Structure

Darunavir Ethanolate

CAS#:635728-49-3
Literature: Vellanki, Siva Rama Prasad; Sahu, Arabinda; Katukuri, Aravind Kumar; Vanama, Vikram; Kothari, Satishbabu; Ponnekanti, Venkata Suryanarayana; Datta, Debashish Patent: US2012/251826 A1, 2012 ; Location in patent: Page/Page column 10 ;
(2R,3S)-3-(tert-Butoxycarbonyl)aMino-1,2-epoxy-4-phenylbutane structure

(2R,3S)-3-(tert...

CAS#:98760-08-8

~%

Darunavir Ethanolate Structure

Darunavir Ethanolate

CAS#:635728-49-3
Literature: US2012/251826 A1, ;
TERT-BUTYL ((2S,3R)-3-HYDROXY-4-(N-ISOBUTYL-4-NITROPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)CARBAMATE structure

TERT-BUTYL ((2S...

CAS#:191226-98-9

~%

Darunavir Ethanolate Structure

Darunavir Ethanolate

CAS#:635728-49-3
Literature: US2012/251826 A1, ;
tert-Butyl [(1S,2R)-1-Benzyl-2-hydroxy-3-(isobutylamino)propyl]carbamate structure

tert-Butyl [(1S...

CAS#:160232-08-6

~%

Darunavir Ethanolate Structure

Darunavir Ethanolate

CAS#:635728-49-3
Literature: US2012/251826 A1, ;
TERT-BUTYL ((2S,3R)-4-(4-AMINO-N-ISOBUTYLPHENYLSULFONAMIDO)-3-HYDROXY-1-PHENYLBUTAN-2-YL)CARBAMATE structure

TERT-BUTYL ((2S...

CAS#:183004-94-6

~%

Darunavir Ethanolate Structure

Darunavir Ethanolate

CAS#:635728-49-3
Literature: US2012/251826 A1, ;

 Synonyms

DARUNAVIR ETHANOLATE(PREZISTA) TMC114
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]fur-3-yl-[(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamat-ethanol(1:1)
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate - ethanol (1:1)
[(1S,2R)-3-{[(4-aminophényl)sulfonyl](2-méthylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate de (3R,3aS,6aR)-hexahydrofuro[2,3-b]fur-3-yle - éthanol (1:1)
Darunavir Ethanolate
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate - ethanol (1:1)
Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester, compd. with ethanol (1:1)
carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester, compd. with ethanol (1:1)
UNII-33O78XF0BW
Darunavir Ethanolate(Prezista)
Darunavir (Ethanolate)
DARUNAVIR THANOLATE
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