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Cap-dependent endonuclease-IN-22

CAT: 0804-HY-143776Size: 1 EachDry Ice: NoHazardous: No
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Description
Cap-dependent endonuclease-IN-22 is a potent cap-dependent endonuclease (CEN) inhibitor[1].
CAS Number
2641942-32-5
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-22.html
Solubility
10 mM in DMSO
Smiles
CN(C1=C(C=CC=N1)COC(CNC)=O)C(OC(C)OC2=C3N(C=CC2=S)N([C@H]4C5=CC=C(F)C(F)=C5CSC6=CC=CC=C64)[C@@]7([H])N(CCOC7)C3=O)=O.Cl
Molecular Formula
C37H37ClF2N6O7S2
Molecular Weight
815.31
References & Citations
[1]Prodrugs of Barosavir and derivatives thereof, preparation method and application thereof. CN112745334A.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cap-dependent endonuclease-IN-22
CAS Number2641942-32-5
PubChem CID163196327
IUPAC Name[2-[1-[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9-oxo-12-sulfanylidene-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;hydrochloride
Molecular FormulaC37H37ClF2N6O7S2
Molecular Weight815.3
Topological Polar Surface Area183
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count11
Heavy Atom Count55
Formal Charge0
Complexity1490
SMILES
CC(OC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=S)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)OC(=O)N(C)C7=C(C=CC=N7)COC(=O)CNC.Cl
InChI
InChI=1S/C37H36F2N6O7S2.ClH/c1-21(52-37(48)42(3)35-22(7-6-13-41-35)18-50-30(46)17-40-2)51-34-27(53)12-14-44-33(34)36(47)43-15-16-49-19-29(43)45(44)32-23-10-11-26(38)31(39)25(23)20-54-28-9-5-4-8-24(28)32;/h4-14,21,29,32,40H,15-20H2,1-3H3;1H/t21?,29-,32+;/m1./s1
InChIKey
OZAXQHOPBHUFJA-RNMIFVGVSA-N
Chemical Structure
2D Structure
2D structure of Cap-dependent endonuclease-IN-22
CAS: 2641942-32-5
CID: 163196327
Formula: C37H37ClF2N6O7S2
MW: 815.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight815.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count11
Exact Mass814.1821739
Monoisotopic Mass814.1821739
Topological Polar Surface Area183 Ų
Heavy Atom Count55
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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