2834087-69-1

Name	Benzonitrile, 4-[[4-[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]-2-fluoro-
CAS	2834087-69-1
Molecular Formula	C24H18FN5O2
Molecular Weight	427.43
MOL File	2834087-69-1.mol

Synonyms

HIV-1 inhibitor-50 Benzonitrile, 4-[[4-[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]-2-fluoro-

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Chemical Properties

Boiling point	643.5±65.0 °C(Predicted)
density	1.38±0.1 g/cm3(Predicted)
pka	3.30±0.20(Predicted)

Hazard Information

Uses

HIV-1 invistor-50 is a non-nucleoside reverse transcriptase inhibitor (NNRTI) that targets HIV-1 reverse transcriptase (RT) (IC50=50 nM). HIV-1 inhibitor-50 shows significant antiviral activity, with EC50s of 2.22-53.3nM against HIV-1 IIIB and its mutant strains[1].

in vivo

HIV-1 inhibitor-50 (compound 36a) (hydrochloride; 2 mg/kg; i.v.; single dose) has a high clearance (CL=103 L/h/kg) and a modest half-life (T_1/2=1.43 h)^[1].
HIV-1 inhibitor-50 (hydrochloride; 2000 mg/kg; p.o.; single dose) doesn’t result any abnormal behaviors or significant changes in body weight compared with the control in 7 days, indicating no acute toxicity^[1].

Pharmacokinetic Analysis^[1]

Route	Dose (mg/kg)	T_1/2 (h)	T_max (h)	C_max (ng/mL)	AUC_0-t (h·ng/mL)	AUC_0-∞ (h·ng/mL)	CL (L/h/kg)	F (%)
i.v.	2	1.43	0	484	250	255	103	/
p.o.	10	5.12	0.25	37.5	107	154	/	12.1

IC 50

HIV-1 (WT): 3.04 nM (EC₅₀); HIV-1 (L100I): 3.04 nM (EC₅₀); HIV-1 (K103N): 2.87 nM (EC₅₀); HIV-1 (Y181C): 10.2 nM (EC₅₀); HIV-1 (Y188L): 13.2 nM (EC₅₀); HIV-1 (E138K): 9.77 nM (EC₅₀); HIV-1 (F227L+V106A): 19.8 nM (EC₅₀)

References

[1] Sun Y, et al. Lead Optimization and Avoidance of Metabolic-perturbing Motif Developing Novel Diarylpyrimidines as Potent HIV-1 NNRTIs. J Med Chem. 2022 Dec 8;65(23):15608-15626. DOI:10.1021/acs.jmedchem.2c00576

Supplier

Nantong Hanfang Biotechnology Co. , Ltd.

Telephonehanfangpharma@126.com; 18616537568

Websitehttps://hanfangpharma@126.com

TargetMol Chemicals Inc.

Telephone 15002134094

Websitehttps://www.targetmol.cn/

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