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Chemical structure of LPA5 antagonist 2

GC73341

LPA5 antagonist 2

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

LPA5 antagonist 2 (compound 65) is a high aqueous solubility LPA5 (lysophosphatidic acid receptor 5) antagonist

ChemicalCAS2839471-44-0MW480.55FormulaC26H25FN2O4S
CAS number
2839471-44-0
Molecular weight
480.55
Formula
C26H25FN2O4S
Solubility
DMSO ： 100 mg/mL (208·09 mM; Need ultrasonic)
InChIKey
HELXFZDNFAKTSS-UHFFFAOYSA-N
Catalogue number
GC73341
Brand
GLPBIO
Computed properties PubChem CID 165412766 · XLogP 4.5 · TPSA 87.3 Ų · H-bond donors 0
XLogP
4.5
TPSA
87.3 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
34

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

Computed descriptors from PubChem (CID 165412766), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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