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LPA2 antagonist 5

CAT: 0931-T206677-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206677-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3070072-52-2
Target
LPL Receptor
Related Pathways
GPCR/G Protein
Bioactivity
LPA2 antagonist 5 (EX1) functions as an antagonist of LPA2, with an IC50 value of 4.05 nM.
Smiles
C(C(O)=O)(F)(F)F.C(O)(=O)[C@H]1[C@@H](CNCC1)C2=CC(NC(C#C)=O)=CC=C2
Molecular Formula
C17H17F3N2O5
Molecular Weight
386.323
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3R,4R)-3-[3-(prop-2-ynoylamino)phenyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CAS Number3070072-52-2
PubChem CID177823095
IUPAC Name(3R,4R)-3-[3-(prop-2-ynoylamino)phenyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC17H17F3N2O5
Molecular Weight386.32
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity510
SMILES
C#CC(=O)NC1=CC=CC(=C1)[C@@H]2CNCC[C@H]2C(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C15H16N2O3.C2HF3O2/c1-2-14(18)17-11-5-3-4-10(8-11)13-9-16-7-6-12(13)15(19)20;3-2(4,5)1(6)7/h1,3-5,8,12-13,16H,6-7,9H2,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;/m1./s1
InChIKey
LGBIHVDMIAVRIK-KZCZEQIWSA-N
Chemical Structure
2D Structure
2D structure of (3R,4R)-3-[3-(prop-2-ynoylamino)phenyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CAS: 3070072-52-2
CID: 177823095
Formula: C17H17F3N2O5
MW: 386.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass386.10895613
Monoisotopic Mass386.10895613
Topological Polar Surface Area116 Ų
Heavy Atom Count27
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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