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Chemical structure of LPA5 antagonist 1

GC71153

LPA5 antagonist 1

Also known as 4-(4-ethynylpiperidine-1-carbonyl)-6,7-dimethoxy-2-(3-methyl-1-benzothiophen-5-yl)isoquinolin-1-one

LPA5 antagonist 1 (Compound 66) is a potent and selective lysophosphatidic acid receptor 5 (LPA5) antagonist (IC50=32 nM)

ChemicalCAS2839471-45-1MW486.58FormulaC28H26N2O4S
CAS number
2839471-45-1
Molecular weight
486.58
Formula
C28H26N2O4S
Solubility
DMSO ： 100 mg/mL (205·52 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
KNTSYYKDKFNRKN-UHFFFAOYSA-N
Catalogue number
GC71153
Brand
GLPBIO
Computed properties PubChem CID 165412765 · XLogP 4.4 · TPSA 87.3 Ų · H-bond donors 0
XLogP
4.4
TPSA
87.3 Ų
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
35

SMILES CC1=CSC2=C1C=C(C=C2)N3C=C(C4=CC(=C(C=C4C3=O)OC)OC)C(=O)N5CCC(CC5)C#C

Computed descriptors from PubChem (CID 165412765), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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