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Cap-dependent endonuclease-IN-9

CAT: 0804-HY-143755Size: 1 EachDry Ice: NoHazardous: No
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Description
Cap-dependent endonuclease-IN-9 is a potent inhibitor of cap-dependent endonuclease (CEN) . Not only can Cap-dependent endonuclease-IN-9 inhibit influenza virus well, but also has lower cytotoxicity, better in vivo agent kinetic properties and in vivo pharmacodynamic properties. Cap-dependent endonuclease-IN-9 has strong inhibitory effect on RNA polymerase activity of A virus (extracted from patent CN112521386A, compound VI-1) [1].
CAS Number
2631005-84-8
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-9.html
Solubility
10 mM in DMSO
Smiles
O=C1N2[C@@H](CC3=C(N=CO3)C2)N([C@H]4C5=CC=C(F)C(F)=C5CSC6=CC=CC=C64)N7C1=C(C(C=C7)=O)OCOC(OC)=O
Molecular Formula
C29H22F2N4O7S
Molecular Weight
608.57
References & Citations
[1]Yutian Zhou, et al. Polycyclic pyridone compounds with antiviral effects and their pharmaceutical compositions and uses. Patent CN112521386A.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cap-dependent endonuclease-IN-9
CAS Number2631005-84-8
PubChem CID163196318
IUPAC Name[(10R)-9-[(11R)-7,8-difluoro-4a,6,8,9,11,11a-hexahydrobenzo[c][1]benzothiepin-11-yl]-2,5-dioxo-13-oxa-1,8,9,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12(16),14-tetraen-4-yl]oxymethyl methyl carbonate
Molecular FormulaC29H26F2N4O7S
Molecular Weight612.6
XLogP2.8
Topological Polar Surface Area140
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity1430
SMILES
COC(=O)OCOC1=C2C(=O)N3CC4=C(C[C@H]3N(N2C=CC1=O)[C@@H]5C6C=CC=CC6SCC7=C(C(CC=C57)F)F)OC=N4
InChI
InChI=1S/C29H26F2N4O7S/c1-39-29(38)42-14-41-27-20(36)8-9-34-26(27)28(37)33-11-19-21(40-13-32-19)10-23(33)35(34)25-15-6-7-18(30)24(31)17(15)12-43-22-5-3-2-4-16(22)25/h2-6,8-9,13,16,18,22-23,25H,7,10-12,14H2,1H3/t16?,18?,22?,23-,25+/m1/s1
InChIKey
JDOKXEGWAZOMOS-SNNZXTPGSA-N
Chemical Structure
2D Structure
2D structure of Cap-dependent endonuclease-IN-9
CAS: 2631005-84-8
CID: 163196318
Formula: C29H26F2N4O7S
MW: 612.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.6
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass612.14902668
Monoisotopic Mass612.14902668
Topological Polar Surface Area140 Ų
Heavy Atom Count43
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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