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CS-0777

CAT: 0804-HY-14976Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-14976Size:1 Each
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Description
CS-0777 is a selective, orally active sphingosine 1-phosphate receptor-1 modulator. CS-0777 can be used in the research of autoimmune diseases[1][2].
CAS Number
827344-05-8
UNSPSC
12352005
Target
LPL Receptor
Related Pathways
GPCR/G Protein
Field of Research
Inflammation/Immunology
Smiles
CN1C(CC[C@@](CO)(C)N)=CC=C1C(CCCC2=CC=C(C)C=C2)=O
Molecular Formula
C21H30N2O2
Molecular Weight
342.48
References & Citations
[1]Inaba SI, Yamaguchi-Goto M, Tanaka-Takanaka K, Yonesu K, Sakurai H, Kubota K, Izumi T. Enzymatic kinetics regarding reversible metabolism of CS-0777, a sphingosine 1-phosphate receptor modulator, via phosphorylation and dephosphorylation in humans. Xenobiotica. 2018 Mar;48 (3) :258-268. |[2]Moberly JB, et al. Pharmacological effects of CS-0777, a selective sphingosine 1-phosphate receptor-1 modulator: results from a 12-week, open-label pilot study in multiple sclerosis patients. J Neuroimmunol. 2012 May 15;246 (1-2) :100-7.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 1
Isoform
S1PR1

Chemical Information

CS 0777

a sphingosine-1-phosphate receptor modulator

CAS Number827344-05-8
PubChem CID11371290
IUPAC Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
Molecular FormulaC21H30N2O2
Molecular Weight342.5
XLogP2.6
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count25
Formal Charge0
Complexity420
SMILES
CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CC[C@](C)(CO)N
InChI
InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3/t21-/m1/s1
InChIKey
YXEQXPNSBUIRDZ-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of CS 0777
CAS: 827344-05-8
CID: 11371290
Formula: C21H30N2O2
MW: 342.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass342.230728204
Monoisotopic Mass342.230728204
Topological Polar Surface Area68.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity420
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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