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CS-0777

CAT: 0013-GTR19194907-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194907-01Size:25 mg
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Description
CS-0777 is a potent and selective oral agonist of the S1P1 receptor. This sphingosine-1-phosphate receptor modulator is a valuable research tool for investigating S1P1-mediated pathways in immunology and inflammation, with applications in both in vitro and in vivo experimental models.
CAS Number
840523-39-9
Field of Research
Pharmacology & Drug Discovery
Smiles
C (C[C@@] (COP (=O) (O) O) (C) N) C=1N (C) C (C (CCCC2=CC=C (C) C=C2) =O) =CC1
Molecular Formula
C21H31N2O5P
Molecular Weight
422.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-Butanone, 1-(5-((3R)-3-amino-3-methyl-4-(phosphonooxy)butyl)-1-methyl-1H-pyrrol-2-yl)-4-(4-methylphenyl)-
CAS Number840523-39-9
PubChem CID11676168
IUPAC Name[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate
Molecular FormulaC21H31N2O5P
Molecular Weight422.5
XLogP-0.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity575
SMILES
CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CC[C@](C)(COP(=O)(O)O)N
InChI
InChI=1S/C21H31N2O5P/c1-16-7-9-17(10-8-16)5-4-6-20(24)19-12-11-18(23(19)3)13-14-21(2,22)15-28-29(25,26)27/h7-12H,4-6,13-15,22H2,1-3H3,(H2,25,26,27)/t21-/m1/s1
InChIKey
SFFJDCSCTWIGSG-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of 1-Butanone, 1-(5-((3R)-3-amino-3-methyl-4-(phosphonooxy)butyl)-1-methyl-1H-pyrrol-2-yl)-4-(4-methylphenyl)-
CAS: 840523-39-9
CID: 11676168
Formula: C21H31N2O5P
MW: 422.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.5
XLogP3-0.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass422.19705909
Monoisotopic Mass422.19705909
Topological Polar Surface Area115 Ų
Heavy Atom Count29
Formal Charge0
Complexity575
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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