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Chemical structure of Autotaxin-IN-3

GC38890

Autotaxin-IN-3

Also known as 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

Autotaxin-IN-3 is a Autotaxin(ATX) inhibitor with an IC50 of 2·4 nM, compound 33, sourced from patent WO2018212534A1

ChemicalCAS2156655-68-2MW443.46FormulaC22H21N9O2
CAS number
2156655-68-2
Molecular weight
443.46
Formula
C22H21N9O2
Solubility
DMSO： 250 mg/mL (563·75 mM)
InChIKey
YJLUBHOZZTYQIP-UHFFFAOYSA-N
Catalogue number
GC38890
Brand
GLPBIO
Computed properties PubChem CID 141724181 · XLogP 0.8 · TPSA 139 Ų · H-bond donors 2
XLogP
0.8
TPSA
139 Ų
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
5
Heavy atoms
33

SMILES C1CN(CC2=NNN=C21)C(=O)CC3=NN=C(O3)C4=CN=C(N=C4)NC5CC6=CC=CC=C6C5

Computed descriptors from PubChem (CID 141724181), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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