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Cap-dependent endonuclease-IN-5

CAT: 0804-HY-143747Size: 1 EachDry Ice: NoHazardous: No
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Description
Cap-dependent endonuclease-IN-5 is a potent inhibitor of cap-dependent endonuclease (CEN) . Cap-dependent endonuclease-IN-5 inhibits influenza virus well, and/or has lower cytotoxicity, better in vivo pharmacokinetic properties and in vivo pharmacodynamic properties (extracted from patent WO2020078401A1, compound 13-1) [1].
CAS Number
2416258-53-0
UNSPSC
12352005
Target
Influenza Virus
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/cap-dependent-endonuclease-in-5.html
Solubility
10 mM in DMSO
Smiles
O=C1N2[C@](COCC2)([H])N([C@@H]3C4=CC=C5C=C(C)SC5=C4SCC6=C(F)C(F)=CC=C36)N7C1=C(O)C(C=C7)=O
Molecular Formula
C27H21F2N3O4S2
Molecular Weight
553.60
References & Citations
[1]Huichao LUO, et al. Influenza virus replication inhibitor and uses thereof. Patent WO2020078401A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cap-dependent endonuclease-IN-5
CAS Number2416258-53-0
PubChem CID153529571
IUPAC Name(3R)-2-[(2S)-6,7-difluoro-14-methyl-10,13-dithiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),14,17-heptaen-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
Molecular FormulaC27H21F2N3O4S2
Molecular Weight553.6
XLogP5
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count1
Heavy Atom Count38
Formal Charge0
Complexity1080
SMILES
CC1=CC2=C(S1)C3=C(C=C2)[C@H](C4=C(CS3)C(=C(C=C4)F)F)N5[C@@H]6COCCN6C(=O)C7=C(C(=O)C=CN75)O
InChI
InChI=1S/C27H21F2N3O4S2/c1-13-10-14-2-3-16-22(15-4-5-18(28)21(29)17(15)12-37-26(16)25(14)38-13)32-20-11-36-9-8-30(20)27(35)23-24(34)19(33)6-7-31(23)32/h2-7,10,20,22,34H,8-9,11-12H2,1H3/t20-,22+/m1/s1
InChIKey
ZBSGCGAWEFAVSO-IRLDBZIGSA-N
Chemical Structure
2D Structure
2D structure of Cap-dependent endonuclease-IN-5
CAS: 2416258-53-0
CID: 153529571
Formula: C27H21F2N3O4S2
MW: 553.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.6
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count1
Exact Mass553.09415483
Monoisotopic Mass553.09415483
Topological Polar Surface Area127 Ų
Heavy Atom Count38
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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