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ATX inhibitor 20

CAT: 0013-GTR19184787-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184787-01Size:25 mg
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Description
ATX inhibitor 20 is a highly potent small molecule targeting Autotaxin with an IC50 of 2.3 nM. This compound is a valuable research tool for investigating lysophosphatidic acid (LPA) signaling in oncology, fibrosis, and inflammation research, applicable in both cellular and animal models.
CAS Number
2691937-03-6
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
N (C (NCC1=CC=C (F) C=C1) =O) C=2C=3C (N (CC) C2) =CC=C (NC (=O) C4=CC=C (CN5CCC (O) CC5) C=C4) C3
Molecular Formula
C31H34FN5O3
Molecular Weight
543.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ATX inhibitor 20
CAS Number2691937-03-6
PubChem CID162648512
IUPAC NameN-[1-ethyl-3-[(4-fluorophenyl)methylcarbamoylamino]indol-5-yl]-4-[(4-hydroxypiperidin-1-yl)methyl]benzamide
Molecular FormulaC31H34FN5O3
Molecular Weight543.6
XLogP3.4
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity824
SMILES
CCN1C=C(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)CN4CCC(CC4)O)NC(=O)NCC5=CC=C(C=C5)F
InChI
InChI=1S/C31H34FN5O3/c1-2-37-20-28(35-31(40)33-18-21-5-9-24(32)10-6-21)27-17-25(11-12-29(27)37)34-30(39)23-7-3-22(4-8-23)19-36-15-13-26(38)14-16-36/h3-12,17,20,26,38H,2,13-16,18-19H2,1H3,(H,34,39)(H2,33,35,40)
InChIKey
JEUXYVLLBKFEGY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 20
CAS: 2691937-03-6
CID: 162648512
Formula: C31H34FN5O3
MW: 543.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.6
XLogP33.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass543.26456813
Monoisotopic Mass543.26456813
Topological Polar Surface Area98.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity824
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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