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ATX inhibitor 10

CAT: 0931-T63524-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63524-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2648969-30-4
Target
Others, PDE
Related Pathways
Metabolism, Others
Bioactivity
ATX inhibitor 10 is a nitrogen-containing heterocyclic compound that is a potent inhibitor of ATX. Among other things, ATX plays a role in causing pathologies including fibrosis, neurodegeneration, arthritis, neuropathic pain, and cancer. ATX inhibitor 10 has shown research potential for ATX-related diseases.
Smiles
N([C@H]1CC=2C(C1)=CC=C(C(F)(F)F)C2)C=3N=CC(=CN3)C=4OC(CC(=O)N5CC6=C(CC5)NN=N6)=NN4
Molecular Formula
C23H20F3N9O2
Molecular Weight
511.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ATX inhibitor 10
CAS Number2648969-30-4
PubChem CID156476091
IUPAC Name1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[(2R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone
Molecular FormulaC23H20F3N9O2
Molecular Weight511.5
XLogP1.7
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity815
SMILES
C1CN(CC2=NNN=C21)C(=O)CC3=NN=C(O3)C4=CN=C(N=C4)N[C@@H]5CC6=C(C5)C=C(C=C6)C(F)(F)F
InChI
InChI=1S/C23H20F3N9O2/c24-23(25,26)15-2-1-12-6-16(7-13(12)5-15)29-22-27-9-14(10-28-22)21-33-32-19(37-21)8-20(36)35-4-3-17-18(11-35)31-34-30-17/h1-2,5,9-10,16H,3-4,6-8,11H2,(H,27,28,29)(H,30,31,34)/t16-/m1/s1
InChIKey
MLXSHVIPLIJWTO-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 10
CAS: 2648969-30-4
CID: 156476091
Formula: C23H20F3N9O2
MW: 511.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.5
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass511.16920540
Monoisotopic Mass511.16920540
Topological Polar Surface Area139 Ų
Heavy Atom Count37
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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