214287-90-8|DPC-963|(S)-4-(cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1H)-one|-范德生物科技公司

DPC-963

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names：
(S)-4-(cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1H)-one
CAS号：
214287-90-8
MDL Number：
MF(分子式)： C14H9F5N2O MW(分子量)： 316.231
EINECS: Reaxys Number:
Pubchem ID: Brand:BIOFOUNT

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中文别名	DPC-963
英文别名	DPC-963; DPC 963; DPC963; DMP-963; DMP963; DMP 963
CAS号	214287-90-8
SMILES	O=C1NC2=C(C(F)=C(F)C=C2)[C@](C(F)(F)F)(C#CC3CC3)N1
Inchi	InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)/t13-/m0/s1
InchiKey	QCNJQJJFXFJVCX-ZDUSSCGKSA-N
分子式 Formula	C14H9F5N2O
分子量 Molecular Weight	316.231
闪点 FP
熔点 Melting point
沸点 Boiling point
Polarizability极化度
密度 Density
蒸汽压 Vapor Pressure
溶解度Solubility
性状	Solid powder
储藏条件 Storage conditions	Dry, dark and store at 0-4℃ for short term (days to weeks) or -20℃ for long term (Store correctly 2-3years).

产品说明	DPC-963(CAS:214287-90-8):仅限应用于工业或者科学研究过程中非医疗目的，不应用于人类或动物的临床诊断以及治过程疗，该产品非药用，非食用。
Introduction	DPC-963, also known as DMP-963, is a RNA-directed DNA polymerase inhibitor potentially for the treatment of HIV infection. DPC-963 was found to undergo a metabolic activation previously undescribed for structural analogues of this compound. It is postulated that an oxidative defluorination mediated by cytochrome P450 leads to the formation of a putative benzoquinone imine intermediate which subsequently reacts with GSH to form two aromatic ring-substituted regioisomeric conjugates, M5 and M6. In addition to forming the GSH adducts, the benzoquinone imine was also found to be reduced to its unreactive hydroquinone metabolite, which was excreted as the glucuronide conjugate in rat bile.
Application1
Application2
Application3

警示图
危险性	Warning
危险性警示
安全声明
安全防护
备注

[1]Li S, Ma JA. Core-structure-inspired asymmetric addition reactions: enantioselective synthesis of dihydrobenzoxazinone- and dihydroquinazolinone-based anti-HIV agents. Chem Soc Rev. 2015 Nov 7;44(21):7439-48. doi: 10.1039/c5cs00342c. Review. PubMed PMID: 26177889.

[2]Badawy SI, Lee TJ, Menning MM. Effect of drug substance particle size on the characteristics of granulation manufactured in a high-shear mixer. AAPS PharmSciTech. 2000 Nov 17;1(4):E33. PubMed PMID: 14727898; PubMed Central PMCID: PMC2750457.

[3] Xie M, Ziemba TM, Maurin MB. Sublimation characterization and vapor pressure estimation of an HIV nonnucleoside reverse transcriptase inhibitor using thermogravimetric analysis. AAPS PharmSciTech. 2003;4(2):E23. PubMed PMID: 12916905; PubMed Central PMCID: PMC2750601.

[4] Chen H, Chen W, Gan LS, Mutlib AE. Metabolism of (S)-5,6-difluoro-4-cyclopropylethynyl-4-trifluoromethyl-3, 4-dihydro-2(1H)-quinazolinone, a non-nucleoside reverse transcriptase inhibitor, in human liver microsomes. Metabolic activation and enzyme kinetics. Drug Metab Dispos. 2003 Jan;31(1):122-32. PubMed PMID: 12485961.

[5] Chen H, Shockcor J, Chen W, Espina R, Gan LS, Mutlib AE. Delineating novel metabolic pathways of DPC 963, a non-nucleoside reverse transcriptase inhibitor, in rats. Characterization of glutathione conjugates of postulated oxirene and benzoquinone imine intermediates by LC/MS and LC/NMR. Chem Res Toxicol. 2002 Mar;15(3):388-99. PubMed PMID: 11896687.

6: Second-generation drugs fight resistant virus. STEP Perspect. 1999 Winter;99(1):3. PubMed PMID: 11367160.7: Whitson S. Drug watch. Posit Aware. 1999 May-Jun;10(3):16-7. PubMed PMID: 11366758.8: New nonnucleoside reverse transcriptase inhibitors. GMHC Treat Issues. 1999 Feb;13(2):10. PubMed PMID: 11366114.9: Parsons RL Jr. Development of commercially viable enantioselective processes for HIV-1 NNRTIs. Curr Opin Drug Discov Devel. 2000 Nov;3(6):783-92. PubMed PMID: 19649906.10: Kauffman GS, Harris GD, Dorow RL, Stone BR, Parsons RL Jr, Pesti JA, Magnus NA, Fortunak JM, Confalone PN, Nugent WA. An efficient chiral moderator prepared from inexpensive (+)-3-carene: synthesis of the HIV-1 non-nucleoside reverse transcriptase inhibitor DPC 963. Org Lett. 2000 Oct 5;2(20):3119-21. PubMed PMID: 11009360.1

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