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Cap-dependent endonuclease-IN-8

CAT: 0804-HY-143752Size: 1 EachDry Ice: NoHazardous: No
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Description
Cap-dependent endonuclease-IN-8 is a potent inhibitor of cap-dependent endonuclease (CEN) . Cap-dependent endonuclease-IN-8 inhibits replication of orthomyxoviruses (including influenza A, influenza B and influenza C) (extracted from patent CN111410661A, compound I-196) [1].
CAS Number
2454680-16-9
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-8.html
Solubility
10 mM in DMSO
Smiles
O=C1N2[C@]([C@H]3C[C@@H]2C=C3)([H])N([C@@]4([H])C5=CC=C(F)C(F)=C5CSC6=CC=CC=C64)N7C1=C(C(C=C7)=O)OCOC(OC)=O
Molecular Formula
C29H23F2N3O6S
Molecular Weight
579.57
References & Citations
[1]Yutian Zhou, et al. Cap-dependent endonuclease inhibitor and use thereof. Patent CN111410661A.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cap-dependent endonuclease-IN-8
CAS Number2454680-16-9
PubChem CID163196317
IUPAC Name[(1R,11R,12S)-10-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3,6-dioxo-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7,13-trien-5-yl]oxymethyl methyl carbonate
Molecular FormulaC29H23F2N3O6S
Molecular Weight579.6
XLogP4.8
Topological Polar Surface Area114
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity1210
SMILES
COC(=O)OCOC1=C2C(=O)N3[C@@H]4C[C@H]([C@H]3N(N2C=CC1=O)[C@H]5C6=C(CSC7=CC=CC=C57)C(=C(C=C6)F)F)C=C4
InChI
InChI=1S/C29H23F2N3O6S/c1-38-29(37)40-14-39-26-21(35)10-11-32-25(26)28(36)33-16-7-6-15(12-16)27(33)34(32)24-17-8-9-20(30)23(31)19(17)13-41-22-5-3-2-4-18(22)24/h2-11,15-16,24,27H,12-14H2,1H3/t15-,16+,24+,27-/m1/s1
InChIKey
KTKPRWQWDFILGH-ZVNBPAIVSA-N
Chemical Structure
2D Structure
2D structure of Cap-dependent endonuclease-IN-8
CAS: 2454680-16-9
CID: 163196317
Formula: C29H23F2N3O6S
MW: 579.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight579.6
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass579.12756296
Monoisotopic Mass579.12756296
Topological Polar Surface Area114 Ų
Heavy Atom Count41
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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