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ATX inhibitor 9

CAT: 0804-HY-143582Size: 1 EachDry Ice: NoHazardous: No
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Description
ATX inhibitor 9 is a potent inhibitor of ATX. ATX inhibitor 9 is a thickened heteroaryl derivatives compound. Autotaxin (ATX), also known as ENPP2, is a secreted enzyme that is highly expressed mainly in cancer cells, bronchial epithelial cells and alveolar macrophages in the lung. ATX inhibitor 9 has the potential for the research of cancer or fibrous degenerative disease (extracted from patent WO2021078227A1, compound 3) [1].
CAS Number
2640300-87-2
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/atx-inhibitor-9.html
Solubility
10 mM in DMSO
Smiles
O=C(N1CCC(N=NN2)=C2C1)CC3=NN=C(C4=CC5=CN=C(NC6CC7=C(C=CC=C7)C6)N=C5C=C4)O3
Molecular Formula
C26H23N9O2
Molecular Weight
493.52
References & Citations
[1]Xiaomin Zhang, et al. Thickened heteroaryl derivatives, their preparation methods and their application in medicine.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ATX inhibitor 9
CAS Number2640300-87-2
PubChem CID156298639
IUPAC Name2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-6-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
Molecular FormulaC26H23N9O2
Molecular Weight493.5
XLogP2.1
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity805
SMILES
C1CN(CC2=NNN=C21)C(=O)CC3=NN=C(O3)C4=CC5=CN=C(N=C5C=C4)NC6CC7=CC=CC=C7C6
InChI
InChI=1S/C26H23N9O2/c36-24(35-8-7-21-22(14-35)31-34-30-21)12-23-32-33-25(37-23)17-5-6-20-18(9-17)13-27-26(29-20)28-19-10-15-3-1-2-4-16(15)11-19/h1-6,9,13,19H,7-8,10-12,14H2,(H,27,28,29)(H,30,31,34)
InChIKey
UALQCNGVCMFBRQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 9
CAS: 2640300-87-2
CID: 156298639
Formula: C26H23N9O2
MW: 493.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.5
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass493.19747101
Monoisotopic Mass493.19747101
Topological Polar Surface Area139 Ų
Heavy Atom Count37
Formal Charge0
Complexity805
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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