NITD 008

Category	Influenza Virus
CAS	1044589-82-3
Description	NITD008 is a flavivirus inhibitor. It was developed as a potential treatment for flavivirus infections, and shows broad spectrum antiviral activity.

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Product Information

Synonyms	NITD008; NITD 008; NITD-008; 7-(2-C-Ethynyl-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
IUPAC Name	(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
Molecular Weight	290.27
Molecular Formula	C13H14N4O4
Canonical SMILES	C#CC1(C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O)O
InChI	InChI=1S/C13H14N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h1,3-4,6,8-9,12,18-20H,5H2,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1
InChIKey	NKRAIOQPSBRMOV-NRMKKVEVSA-N
Boiling Point	631.8±55.0 °C at 760 mmHg
Flash Point	335.9±31.5 °C
Purity	≥98% by HPLC
Density	1.6±0.1 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	White to gray (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	455
Exact Mass	290.10150494
Index Of Refraction	1.740
In Vitro	NITD008 potently inhibits other, including Dengue virus (DENV), West Nile virus, yellow fever virus, and Poissan virus. NITD008 inhibits DENV-2 in a dose-responsive manner, with an EC50 value of 0.64 μM; treatment with 9 μM compound reduces viral titer by >104-fold. NITD008 also inhibits a luciferase-reporting replicon of hepatitis C virus (HCV, genotype 1b), a member from the genus Hepacivirus, with an EC50 value of 0.11 μM.
In Vivo	NITD008 is orally bioavailable and has good pharmacokinetic properties. NITD008 exhibits the best pharmacokinetic parameters when formulated using 6 N of HCl (1.5 equimolar amount), 1 N of NaOH (pH adjusted to 3.5), and 100 mM citrate buffer (pH 3.5). Following i.v. injection, NITD008 has a high volume of distribution (3.71 L/kg) and a low systemic clearance (31.11 mL/min per kg), resulting in a long elimination half-life (t1/2=4.99 h). After p.o. dosing, NITD008 is rapidly absorbed (time of peak plasma concentration=0.5 h), with a maximal plasma concentration of 3 μM and bioavailability of 48%. Treatment of the mice immediately after viral infection with 1 mg/kg of NITD008 does not reduce mortality, but treatment with 3 mg/kg partially protects and treatment with ≥10 mg/kg completely protects the infected mice from death. NITD008 can suppress peak viremia, decrease cytokine elevation, and prevent death.
PSA	126.65000
Target	EC50: 0.64 μM (DENV-2)
Vapor Pressure	0.0±1.9 mmHg at 25°C
XLogP3-AA	-1.4