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Cap-dependent endonuclease-IN-13

CAT: 0804-HY-143766Size: 1 EachDry Ice: NoHazardous: No
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Description
Cap-dependent endonuclease-IN-13 is a potent inhibitor of cap-dependent endonuclease (CEN) . Cap-dependent endonuclease-IN-13 has the potential for the research of influenza virus infection (only influenza A) (extracted from patent WO2021180147A1, compound I-1) [1].
CAS Number
2703046-60-8
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-13.html
Solubility
10 mM in DMSO
Smiles
O=C1N2[C@](C/C(CC2)=N/O)([H])N([C@H]3C4=CC=C(F)C(F)=C4CSC5=CC=CC=C53)N6C1=C(C(C=C6)=O)O
Molecular Formula
C25H20F2N4O4S
Molecular Weight
510.51
References & Citations
[1]Zhen Xu, et al. An influenza virus inhibitor. Patent WO2021180147A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cap-dependent endonuclease-IN-13
CAS Number2703046-60-8
PubChem CID163196320
IUPAC Name(3R,5E)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-hydroxyimino-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
Molecular FormulaC25H20F2N4O4S
Molecular Weight510.5
XLogP3.7
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count1
Heavy Atom Count36
Formal Charge0
Complexity1040
SMILES
C\1CN2[C@@H](C/C1=N/O)N(N3C=CC(=O)C(=C3C2=O)O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
InChI
InChI=1S/C25H20F2N4O4S/c26-17-6-5-14-16(21(17)27)12-36-19-4-2-1-3-15(19)22(14)31-20-11-13(28-35)7-9-29(20)25(34)23-24(33)18(32)8-10-30(23)31/h1-6,8,10,20,22,33,35H,7,9,11-12H2/b28-13+/t20-,22+/m1/s1
InChIKey
XIIKIJUUWZWCQC-MUUYWFLDSA-N
Chemical Structure
2D Structure
2D structure of Cap-dependent endonuclease-IN-13
CAS: 2703046-60-8
CID: 163196320
Formula: C25H20F2N4O4S
MW: 510.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count1
Exact Mass510.11733263
Monoisotopic Mass510.11733263
Topological Polar Surface Area122 Ų
Heavy Atom Count36
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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