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Cap-dependent endonuclease-IN-5

CAT: 0931-T63910-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63910-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2416258-53-0
Target
Others, Influenza Virus
Related Pathways
Microbiology/Virology, Others
Bioactivity
Cap-dependent endonuclease-IN-5 is a potent inhibitor of cap-dependent nucleic acid endonucleases (CEN) with significant influenza virus inhibitory activity, demonstrating lower cytotoxicity and improved in vivo pharmacokinetic and pharmacodynamic properties.
Smiles
FC1=C2C([C@@H](C3=C(C4=C(C=C3)C=C(C)S4)SC2)N5N6C(C(=O)N7[C@]5(COCC7)[H])=C(O)C(=O)C=C6)=CC=C1F
Molecular Formula
C27H21F2N3O4S2
Molecular Weight
553.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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

CatalogName
GTR19184700-01Cap-dependent endonuclease-IN-5
HY-143775Cap-dependent endonuclease-IN-20
HY-144067Cap-dependent endonuclease-IN-23
HY-143757Cap-dependent endonuclease-IN-10
HY-144068Cap-dependent endonuclease-IN-25
HY-143749Cap-dependent endonuclease-IN-6
HY-162242Cap-dependent endonuclease-IN-27
HY-143768Cap-dependent endonuclease-IN-14
HY-143750Cap-dependent endonuclease-IN-7
MBS5816273Cap-dependent endonuclease-IN-12

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