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Cap-dependent endonuclease-IN-7

CAT: 0931-T72124-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72124-01Size:25 mg
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CAS Number
2485715-97-5
Target
Others, Influenza Virus
Related Pathways
Microbiology/Virology, Others
Bioactivity
Cap-dependent endonuclease-IN-7 is a potent inhibitor of cap-dependent endonuclease (CEN), effectively inhibiting viral mRNA synthesis and halting virus proliferation, making it especially promising for research into viral infections, including influenza types A, B, and C.
Smiles
O(COC(OC)=O)C1=C2N(N([C@H]3C=4C(C5=C(C=6C3=CC=CC6)SC(=C5)C7=CC=CC=C7)=CC(F)=CC4)[C@]8(N(C2=O)CCOC8)[H])C=CC1=O
Molecular Formula
C36H28FN3O7S
Molecular Weight
665.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cap-dependent endonuclease-IN-7
CAS Number2485715-97-5
PubChem CID163196316
IUPAC Name[(3R)-2-[(13S)-9-fluoro-4-phenyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
Molecular FormulaC36H28FN3O7S
Molecular Weight665.7
XLogP6.3
Topological Polar Surface Area126
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count48
Formal Charge0
Complexity1320
SMILES
COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(C=C(C=C5)F)C6=C(C7=CC=CC=C47)SC(=C6)C8=CC=CC=C8
InChI
InChI=1S/C36H28FN3O7S/c1-44-36(43)47-20-46-33-28(41)13-14-39-32(33)35(42)38-15-16-45-19-30(38)40(39)31-23-9-5-6-10-25(23)34-27(26-17-22(37)11-12-24(26)31)18-29(48-34)21-7-3-2-4-8-21/h2-14,17-18,30-31H,15-16,19-20H2,1H3/t30-,31-/m1/s1
InChIKey
WNRPSAKVRGSUJM-FIRIVFDPSA-N
Chemical Structure
2D Structure
2D structure of Cap-dependent endonuclease-IN-7
CAS: 2485715-97-5
CID: 163196316
Formula: C36H28FN3O7S
MW: 665.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight665.7
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass665.16319958
Monoisotopic Mass665.16319958
Topological Polar Surface Area126 Ų
Heavy Atom Count48
Formal Charge0
Complexity1320
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