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ATX inhibitor 27

CAT: 0931-T207452-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T207452-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2023027-81-6
Target
PDE, LPL Receptor
Related Pathways
Metabolism, GPCR/G Protein
Bioactivity
ATX inhibitor 27 (Compound 31) is an ATX inhibitor. It demonstrates IC50 values of 13 nM against human autotaxin (hATX) and 23 nM against lysophosphatidylcholine (LPC) . By inhibiting the ATX enzyme, ATX inhibitor 27 reduces LPA levels in the body. This compound is applicable in research related to ATX-LPA-associated conditions such as inflammation, neurodegenerative disorders, and cancer.
Smiles
N#CC1=CC=C(C=C1Cl)CN(C(=O)CN2C=NC=3C=CC(=CC3C2=O)C4CCN(C(=O)C)CC4)C
Molecular Formula
C26H26ClN5O3
Molecular Weight
491.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ATX inhibitor 27
CAS Number2023027-81-6
PubChem CID122603772
IUPAC Name2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
Molecular FormulaC26H26ClN5O3
Molecular Weight492.0
XLogP2.3
Topological Polar Surface Area97.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity893
SMILES
CC(=O)N1CCC(CC1)C2=CC3=C(C=C2)N=CN(C3=O)CC(=O)N(C)CC4=CC(=C(C=C4)C#N)Cl
InChI
InChI=1S/C26H26ClN5O3/c1-17(33)31-9-7-19(8-10-31)20-5-6-24-22(12-20)26(35)32(16-29-24)15-25(34)30(2)14-18-3-4-21(13-28)23(27)11-18/h3-6,11-12,16,19H,7-10,14-15H2,1-2H3
InChIKey
NOCAIBYMDMOXIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 27
CAS: 2023027-81-6
CID: 122603772
Formula: C26H26ClN5O3
MW: 492.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.0
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass491.1724174
Monoisotopic Mass491.1724174
Topological Polar Surface Area97.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity893
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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