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S1P1 Agonist III

CAT: 0931-T16833-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T16833-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1324003-64-6
Target
S1P Receptor
Related Pathways
GPCR/G Protein
Purity
0.9908
Bioactivity
S1P1 Agonist III is an effective, orally active S1P1 receptor agonist with an EC50 of 18 nM, S1P1 Agonist III has potential application in research related in inflammation and immunology.
Smiles
O=C(NC(=O)C=1C=NC=CC1OC)NC=2C=CC(C=3C=CC=CC3)=C(C2)C(F)(F)F
Molecular Formula
C21H16F3N3O3
Molecular Weight
415.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S1P1 Agonist III
CAS Number1324003-64-6
PubChem CID54764919
IUPAC Name4-methoxy-N-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide
Molecular FormulaC21H16F3N3O3
Molecular Weight415.4
XLogP4.3
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity596
SMILES
COC1=C(C=NC=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)C3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
InChIKey
MLDQTQOMWDNTNN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S1P1 Agonist III
CAS: 1324003-64-6
CID: 54764919
Formula: C21H16F3N3O3
MW: 415.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass415.11437587
Monoisotopic Mass415.11437587
Topological Polar Surface Area80.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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