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S1P1 agonist 4

CAT: 0804-HY-145362Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145362Size:1 Each
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Description
S1P1 agonist 4 has a better profile in both potency (EC50 < 0.05 mg/kg) and predicted human half-life (t1/2 ∼ 5 days) .
CAS Number
1883345-11-6
UNSPSC
12352005
Target
LPL Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/s1p1-agonist-4.html
Solubility
10 mM in DMSO
Smiles
OC[C@@]1(C[C@@](CC1)([H])C2=CC=C(C[C@@H](CC3)COC4=CC(OC)=CC=C4)C3=C2)N
Molecular Formula
C24H31NO3
Molecular Weight
381.51
References & Citations
[1]Xiao Z, et al. Aryl Ether-Derived Sphingosine-1-Phosphate Receptor (S1P1) Modulators: Optimization of the PK, PD, and Safety Profiles. ACS Med Chem Lett. 2020 Aug 11;11 (9) :1766-1772.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

S1P1 agonist 4
CAS Number1883345-11-6
PubChem CID118877321
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
Molecular FormulaC24H31NO3
Molecular Weight381.5
XLogP3.6
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity500
SMILES
COC1=CC(=CC=C1)OC[C@@H]2CCC3=C(C2)C=CC(=C3)[C@H]4CC[C@@](C4)(CO)N
InChI
InChI=1S/C24H31NO3/c1-27-22-3-2-4-23(13-22)28-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-26/h2-4,7-8,12-13,17,21,26H,5-6,9-11,14-16,25H2,1H3/t17-,21+,24-/m1/s1
InChIKey
ULPUUXGQQJQWLG-QATBIIFWSA-N
Chemical Structure
2D Structure
2D structure of S1P1 agonist 4
CAS: 1883345-11-6
CID: 118877321
Formula: C24H31NO3
MW: 381.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass381.23039385
Monoisotopic Mass381.23039385
Topological Polar Surface Area64.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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