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Cap-dependent endonuclease-IN-12

CAT: 0804-HY-143762Size: 1 EachDry Ice: NoHazardous: No
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Description
Cap-dependent endonuclease-IN-12 (EXP-35) is a potent Cap-dependent endonuclease inhibitor with low cytotoxicity. Cap-dependent endonuclease-IN-12 shows inhibitory activity against H1N1[1].
CAS Number
2460686-97-7
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-12.html
Solubility
10 mM in DMSO
Smiles
O=C1N(CCOC2)[C@]2([H])N([C@H]3C4=CC=C(F)C(F)=C4CSC5=CC=CC=C53)N(C=CC6=O)C1=C6OCOC(OCCCOC(OCOC7=C8N(C=CC7=O)N([C@H]9C%10=CC=C(F)C(F)=C%10CSC%11=CC=CC=C%119)[C@@]%12([H])N(CCOC%12)C8=O)=O)=O
Molecular Formula
C55H46F4N6O14S2
Molecular Weight
1155.11
References & Citations
[1]Fused ring pyridone derivative and preparation method and application thereof. CN111233891B.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cap-dependent endonuclease-IN-12
CAS Number2460686-97-7
PubChem CID163196319
IUPAC Name3-[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]propyl [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl carbonate
Molecular FormulaC55H46F4N6O14S2
Molecular Weight1155.1
XLogP7.7
Topological Polar Surface Area246
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Heavy Atom Count81
Formal Charge0
Complexity2400
SMILES
C1COC[C@@H]2N1C(=O)C3=C(C(=O)C=CN3N2[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)OCOC(=O)OCCCOC(=O)OCOC7=C8C(=O)N9CCOC[C@H]9N(N8C=CC7=O)[C@H]1C2=C(CSC3=CC=CC=C13)C(=C(C=C2)F)F
InChI
InChI=1S/C55H46F4N6O14S2/c56-36-12-10-30-34(44(36)58)26-80-40-8-3-1-6-32(40)46(30)64-42-24-72-22-18-60(42)52(68)48-50(38(66)14-16-62(48)64)76-28-78-54(70)74-20-5-21-75-55(71)79-29-77-51-39(67)15-17-63-49(51)53(69)61-19-23-73-25-43(61)65(63)47-31-11-13-37(57)45(59)35(31)27-81-41-9-4-2-7-33(41)47/h1-4,6-17,42-43,46-47H,5,18-29H2/t42-,43-,46+,47+/m1/s1
InChIKey
VUKCYBBRSFTCRL-QAUMXGQASA-N
Chemical Structure
2D Structure
2D structure of Cap-dependent endonuclease-IN-12
CAS: 2460686-97-7
CID: 163196319
Formula: C55H46F4N6O14S2
MW: 1155.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1155.1
XLogP37.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Exact Mass1154.24495516
Monoisotopic Mass1154.24495516
Topological Polar Surface Area246 Ų
Heavy Atom Count81
Formal Charge0
Complexity2400
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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