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TRV045

CAT: 0931-T203071-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T203071-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2256030-24-5
Target
LPL Receptor
Related Pathways
GPCR/G Protein
Bioactivity
TRV045 is a selective agonist of the sphingosine-1-phosphate (S1P) subtype 1 receptor and does not impact lymphocyte trafficking. It possesses antiepileptic properties.
Smiles
O=C1C=2C=C(C=CC2OC(C1)(CC)CC)C3=NC(=NO3)C=4C=NNC4
Molecular Formula
C18H18N4O3
Molecular Weight
338.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2,2-diethyl-6-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-3H-chromen-4-one
CAS Number2256030-24-5
PubChem CID137361856
IUPAC Name2,2-diethyl-6-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-3H-chromen-4-one
Molecular FormulaC18H18N4O3
Molecular Weight338.4
XLogP2.9
Topological Polar Surface Area93.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity499
SMILES
CCC1(CC(=O)C2=C(O1)C=CC(=C2)C3=NC(=NO3)C4=CNN=C4)CC
InChI
InChI=1S/C18H18N4O3/c1-3-18(4-2)8-14(23)13-7-11(5-6-15(13)24-18)17-21-16(22-25-17)12-9-19-20-10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20)
InChIKey
PNNITHGQTGQWGS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2-diethyl-6-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-3H-chromen-4-one
CAS: 2256030-24-5
CID: 137361856
Formula: C18H18N4O3
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass338.13789045
Monoisotopic Mass338.13789045
Topological Polar Surface Area93.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity499
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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