FIT-039

Category	Cytomegalovirus (CMV)
CAS	1113044-49-7
Description	FIT-039 is a potent and selective inhibitor of cyclin-dependent kinase 9 (CDK9), which suppresses replication of a broad spectrum of DNA viruses through inhibition of mRNA transcription.

Quotation Now

Product Information

Synonyms	FIT-039\|1113044-49-7\|CID 25186688\|N-(5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide\|SCHEMBL14803325\|EX-A4710\|ZINC150288174\|NCGC00402254-02\|AC-36620\|HY-18944\|CS-0014657\|N-[5-fluoro-2-(1-piperidyl)phenyl]pyridine-4-carbothioamide\|N-(5-fluoro-2-(piperidin-1-yl) phenyl)pyridine-4-carbothioamide
IUPAC Name	N-(5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
Molecular Weight	315.4
Molecular Formula	C17H18FN3S
Canonical SMILES	C1CCN(CC1)C2=C(C=C(C=C2)F)NC(=S)C3=CC=NC=C3
InChI	InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)
InChIKey	VRKZHYSJZOUICG-UHFFFAOYSA-N
Boiling Point	460.4±55.0 °C at 760 mmHg
Flash Point	232.2±31.5 °C
Purity	98.02%
Density	1.3±0.1 g/cm3
Solubility	In Vitro: DMSO : 100 mg/mL(317.05 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: 2.5 mg/mL (7.93 mM); Suspended solution; Need ultrasonic 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline) Solubility: 2.5 mg/mL (7.93 mM); Suspended solution; Need ultrasonic 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.5 mg/mL (7.93 mM); Clear solution
Appearance	Light yellow to yellow (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	367
Exact Mass	315.12054692
Index Of Refraction	1.662
In Vitro	FIT-039 (30 μM; 3 hours; HEK293 cells) treatment decreases phosphorylated CTD in the infected or noninfected cells to a level lower than that shown by Flavopiridol. FIT-039 reduces the expression levels of HSV-1 immediate-early genes (IEGs) and early and late genes. FIT-039 inhibits replication of the HSV-1 genome in a dose-dependent manner (EC50 and EC80 are 0.69 μM and 4.0 μM, respectively). FIT-039 potently suppresses 8 kinases (GSK3β, PKN1, haspin, p70s6K, DYRK1B, GSK3α, IRR, and DYRK3) other than CDK9 on the 332-kinase panel. These kinases are involved in the replication of various viruses. Result: Decreased phosphorylated carboxyterminal domain (CTD) in the infected or noninfected cells to a level lower than that shown by Flavopiridol.
In Vivo	Treatment with the FIT-039 ointment twice a day suppresses skin lesions and rescues mice (male BALB/c mice injected with HSV-1) from lethality in a dose-dependent manner. The healing of lesions is observed with 5% to 10% FIT-039 ointment, leading to the complete regression of zosteriform spread on day 10, which is also observed with the 5% ACV ointment. FIT-039 does not affect body weight gain in mice administrated with an overdose of this compound (1000 mg/kg/d) for 14 days, and no changes are observed in biological markers in their blood.
Target	CDK; HSV; CMV; DNA/RNA Synthesis
Vapor Pressure	0.0±1.1 mmHg at 25°C
XLogP3-AA	3.4