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SARS-CoV-2-IN-40

CAT: 0804-HY-149304Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149304Size:1 Each
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Description
SARS-CoV-2-IN-40 (Compound 19) is a SARS-CoV-2 inhibitor. SARS-CoV-2-IN-40 inhibits SARS-CoV-2 BA.1 and BA.5 variant infection of Calu3 lung cells, with IC50s of 100 nM and 160 nM respectively[1].
CAS Number
2984557-53-9
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/sars-cov-2-in-40.html
Solubility
10 mM in DMSO
Smiles
O=C1C[C@H](C(CO)=C[C@]2(CCC[C@@H](CCCCCCCCCC)O2)O3)[C@H]3C=C1C
Molecular Formula
C25H40O4
Molecular Weight
404.58
References & Citations
[1]Blagojevic P, et al. Synthetic Analogs of the Sponge Sesterterpenoid Alotaketal C are Potent Inhibitors of SARS-CoV-2 Omicron BA.1 and BA.5 Infections of Human Lung Cells. Org Lett. 2023 Jul 7;25 (26) :4825-4829.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SARS-CoV-2-IN-40
CAS Number2984557-53-9
PubChem CID168475852
IUPAC Name(2S,4aR,6'R,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
Molecular FormulaC25H40O4
Molecular Weight404.6
XLogP5.2
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity608
SMILES
CCCCCCCCCC[C@@H]1CCC[C@@]2(O1)C=C([C@H]3CC(=O)C(=C[C@H]3O2)C)CO
InChI
InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-12-21-13-11-14-25(28-21)17-20(18-26)22-16-23(27)19(2)15-24(22)29-25/h15,17,21-22,24,26H,3-14,16,18H2,1-2H3/t21-,22-,24-,25+/m1/s1
InChIKey
DKOKVOARFOHBNU-MFYODDQASA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-40
CAS: 2984557-53-9
CID: 168475852
Formula: C25H40O4
MW: 404.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.6
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass404.29265975
Monoisotopic Mass404.29265975
Topological Polar Surface Area55.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity608
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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