Letermovir

Category	Cytomegalovirus (CMV)
CAS	917389-32-3
Description	Letermovir is a novel anti-CMV compound which targets the pUL56 (amino acid 230-370) subunit of the viral terminase complex and remains active against virus resistant to DNA polymerase inhibitors. It has a novel mode of action targets the enzyme UL56 terminase and keep active to other drug-resistant virus. It has been approved in prophylaxis of CMV infection and disease in adult CMV-seropositive recipients of an allogeneic hematopoietic stem cell transplant (HSCT).

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Product Information

Synonyms	AIC246; AIC-246; AIC 246; MK-8828; MK 8828; MK8828
IUPAC Name	2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
Molecular Weight	572.56
Molecular Formula	C29H28F4N4O4
Canonical SMILES	COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O
InChI	InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1
InChIKey	FWYSMLBETOMXAG-QHCPKHFHSA-N
Boiling Point	706.5±70.0 °C at 760 mmHg
Flash Point	381.1±35.7 °C
Purity	≥98%
Density	1.4±0.1 g/cm3
Solubility	In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (4.37 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90%(20%SBE-β-CDin saline) Solubility: ≥ 2.5 mg/mL (4.37 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.5 mg/mL (4.37 mM); Clear solution
Appearance	White to Off-white Solid
Application	Antiviral Agents
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	931
Exact Mass	572.20466804
Index Of Refraction	1.601
In Vitro	AIC246 has consistent antiviral efficacy, and there is remarkable selectivity of AIC246 for human cytomegaloviruses. AD169 mutant strains and designated rAIC246-1 and rAIC246-2 are highly resistant to Letermovir (AIC246), with EC50s of 5.6 nM, 1.24 μM, 0.37 μM, respectively. Letermovir inhibits HCMV replication through a specific antiviral mechanism that involves the viral gene product UL56. Letermovir inhibits HCMV replication in cell culture by interfering with the proper cleavage/packaging of HCMV progeny DNA. Letermovir inhibits the current gold standard GCV by more than 400-fold with respect to EC50s (mean, 4.5 nM versus 2 μM) and by more than 2,000-fold with respect to EC90 values (mean, 6.1 nM versus 14.5 μM). Letermovir in conbination with anti-HCMV drugs causes additive antiviral effects, but there is no interaction between letermovir and anti- HIV drugs.
In Vivo	Letermovir (10-100 mg/kg/day, p.o.) leads to a dose-dependent reduction of the HCMV titer in transplanted cells compared to that of the placebo-treated control group using the mouse xenograft mode.
PSA	77.84000
Target	CMV
Vapor Pressure	0.0±2.4 mmHg at 25°C
XLogP3-AA	4.6