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Chemical structure of Autotaxin modulator 1

GC30390

Autotaxin modulator 1

Also known as 8-[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

Autotaxin modulator 1 is an autotaxin (ATX) enzyme inhibitor, extracted from patent WO 2014018881 A1, Compound Example 12b

ChemicalCAS1548743-69-6MW543.54FormulaC28H31F6NO3
CAS number
1548743-69-6
Molecular weight
543.54
Formula
C28H31F6NO3
Solubility
DMSO ： 100 mg/mL (183·98 mM; Need ultrasonic)
InChIKey
PZASAAIJIFDWSB-WMHNCSEASA-N
Catalogue number
GC30390
Brand
GLPBIO
Computed properties PubChem CID 90032900 · XLogP 5.3 · TPSA 49.8 Ų · H-bond donors 1
XLogP
5.3
TPSA
49.8 Ų
H-bond donors
1
H-bond acceptors
10
Rotatable bonds
5
Heavy atoms
38

SMILES C[C@H](C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O

Computed descriptors from PubChem (CID 90032900), 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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