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BMS-520

CAT: 0931-T30529-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T30529-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1236188-38-7
Target
Others
Related Pathways
Others
Bioactivity
BMS-520 is a potent, selective S1P1 agonist that has shown impressive efficacy when administered orally in a rat model of arthritis and in a mouse model of experimental autoimmune encephalomyelitis (EAE) with multiple sclerosis.
Smiles
C(F)(F)(F)C1=C(ON=C1C2=CC=CC=C2)C3=NC(=NO3)C4=CC=C(CN5CC(C(O)=O)C5)C=C4
Molecular Formula
C23H17F3N4O4
Molecular Weight
470.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bms-520
CAS Number1236188-38-7
PubChem CID46835922
IUPAC Name1-[[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
Molecular FormulaC23H17F3N4O4
Molecular Weight470.4
XLogP1.4
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity709
SMILES
C1C(CN1CC2=CC=C(C=C2)C3=NOC(=N3)C4=C(C(=NO4)C5=CC=CC=C5)C(F)(F)F)C(=O)O
InChI
InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
InChIKey
RRPYZEWVBYBTJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bms-520
CAS: 1236188-38-7
CID: 46835922
Formula: C23H17F3N4O4
MW: 470.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.4
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass470.12018952
Monoisotopic Mass470.12018952
Topological Polar Surface Area105 Ų
Heavy Atom Count34
Formal Charge0
Complexity709
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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