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Autotaxin-IN-3

CAT: 1410-M26066-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M26066-01Size:2 mg
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Description
Autotaxin-IN-3 is an Autotaxin (ATX) inhibitor (IC50: 2.4 nM) sourced from patent WO2018212534A1 (compound 33) .
CAS Number
2156655-68-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
443.471
Molecular Formula
C22H21N9O2
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Autotaxin-IN-3
CAS Number2156655-68-2
PubChem CID141724181
IUPAC Name2-[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
Molecular FormulaC22H21N9O2
Molecular Weight443.5
XLogP0.8
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity677
SMILES
C1CN(CC2=NNN=C21)C(=O)CC3=NN=C(O3)C4=CN=C(N=C4)NC5CC6=CC=CC=C6C5
InChI
InChI=1S/C22H21N9O2/c32-20(31-6-5-17-18(12-31)27-30-26-17)9-19-28-29-21(33-19)15-10-23-22(24-11-15)25-16-7-13-3-1-2-4-14(13)8-16/h1-4,10-11,16H,5-9,12H2,(H,23,24,25)(H,26,27,30)
InChIKey
YJLUBHOZZTYQIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Autotaxin-IN-3
CAS: 2156655-68-2
CID: 141724181
Formula: C22H21N9O2
MW: 443.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass443.18182095
Monoisotopic Mass443.18182095
Topological Polar Surface Area139 Ų
Heavy Atom Count33
Formal Charge0
Complexity677
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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