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ATX inhibitor 7

CAT: 0931-T39136Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39136Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1646784-47-5
Target
Others, PDE
Related Pathways
Metabolism, Others
Bioactivity
ATX inhibitor 7 is an autotaxin inhibitor that demonstrates good oral exposure.
Smiles
Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCC(CC2)c2nnc(C)o2)C(F)(F)F)n1
Molecular Formula
C21H22F3N7O2
Molecular Weight
461.449
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ATX inhibitor 7
CAS Number1646784-47-5
PubChem CID117822197
IUPAC Name(E)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
Molecular FormulaC21H22F3N7O2
Molecular Weight461.4
XLogP3.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity702
SMILES
CC1=NN(N=N1)CC2=C(C=CC(=C2)C(F)(F)F)/C=C/C(=O)N3CCC(CC3)C4=NN=C(O4)C
InChI
InChI=1S/C21H22F3N7O2/c1-13-25-29-31(28-13)12-17-11-18(21(22,23)24)5-3-15(17)4-6-19(32)30-9-7-16(8-10-30)20-27-26-14(2)33-20/h3-6,11,16H,7-10,12H2,1-2H3/b6-4+
InChIKey
YFDNXWTWDPWCOC-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 7
CAS: 1646784-47-5
CID: 117822197
Formula: C21H22F3N7O2
MW: 461.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.4
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass461.17870746
Monoisotopic Mass461.17870746
Topological Polar Surface Area103 Ų
Heavy Atom Count33
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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