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Letermovir

CAT: 0931-T5396-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T5396-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
917389-32-3
Target
HCV Protease, Virus Protease
Related Pathways
Proteases/Proteasome, Microbiology/Virology
Purity
0.9993
Bioactivity
Letermovir (AIC246) (AIC246) is a novel anti-CMV compound (EC50: about 5 nM in fibroblast cells) . It targets the pUL56 subunit of the viral terminase complex.
Smiles
COc1cccc(c1)N1CCN(CC1)C1=Nc2c(F)cccc2[C@H](CC(O)=O)N1c1cc(ccc1OC)C(F)(F)F
Molecular Formula
C29H28F4N4O4
Molecular Weight
572.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Letermovir

Letermovir recieved approval from the FDA on November 8th, 2017 for use in prophylaxis of cytomegalovirus (CMV) infection in allogeneic hematopoietic stem cell transplant patients. It is the first of a new class of CMV anti-infectives called DNA terminase complex inhibitors. Letermovir has recieved both priority and orphan drug status from the FDA. It is currently marketed under the brand name Prevymis.

CAS Number917389-32-3
PubChem CID45138674
IUPAC Name2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
Molecular FormulaC29H28F4N4O4
Molecular Weight572.5
XLogP4.6
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity931
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N2[C@H](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
Chemical Structure
2D Structure
2D structure of Letermovir
CAS: 917389-32-3
CID: 45138674
Formula: C29H28F4N4O4
MW: 572.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.5
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass572.20466804
Monoisotopic Mass572.20466804
Topological Polar Surface Area77.8 Ų
Heavy Atom Count41
Formal Charge0
Complexity931
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FL104029-01Letermovir
CS-EO-02006Letermovir d8
HY-15233GLetermovir (GMP)
HY-15233R-01Letermovir (Standard)
TRC-L321007-50MGLetermovir-d3
A21248-500Letermovir 500mg
A21248-100Letermovir 100mg
A21248-5Letermovir 5mg
C13738-2mgLetermovir (AIC246)

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