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TRV045

CAT: 0013-GTR19241669-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241669-01Size:25 mg
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Description
TRV045 is a selective S1P receptor subtype 1 agonist with antiepileptic activity that does not affect lymphocyte migration. It is a valuable research tool for investigating S1P1-mediated neuroprotection in models of epilepsy and CNS injury, both in vitro and in vivo.
CAS Number
2256030-24-5
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C1C=2C=C (C=CC2OC (C1) (CC) CC) C3=NC (=NO3) C=4C=NNC4
Molecular Formula
C18H18N4O3
Molecular Weight
338.36
Storage Conditions
-20°C
Notes
For research use only.

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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