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LY53857 (free base)

CAT: 0804-HY-124911Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-124911Size:1 Each
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Description
LY53857 free base is a selective 5-HT2 receptor antagonist with the ED50 of 17.5 nM. LY53857 free base shows antiviral activity against influenza A virus[1].
CAS Number
32896-53-0
UNSPSC
12352005
Target
5-HT Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ly53857-free-base.html
Smiles
CC(N1C2=C3C([C@]4([H])[C@@](N(C[C@@H](C4)C(OC(C)C(O)C)=O)C)([H])CC3=C1)=CC=C2)C
Molecular Formula
C23H32N2O3
Molecular Weight
384.51
References & Citations
[1]Dr. Marlene L, et al. Receptor specificity of the 5HT2 receptor antagonist, LY53857. Drug Development Research 5313-321 (1985) .
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

LY-53857 free base
CAS Number32896-53-0
PubChem CID3034814
IUPAC Name3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
Molecular FormulaC23H32N2O3
Molecular Weight384.5
XLogP3.1
Topological Polar Surface Area54.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity582
SMILES
CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4
InChI
InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1
InChIKey
JQYLIGHHVGCTPR-LYRPIDSHSA-N
Chemical Structure
2D Structure
2D structure of LY-53857 free base
CAS: 32896-53-0
CID: 3034814
Formula: C23H32N2O3
MW: 384.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.5
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass384.24129289
Monoisotopic Mass384.24129289
Topological Polar Surface Area54.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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