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ATX inhibitor 11

CAT: 0013-GTR19184658-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184658-01Size:1 mg
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Description
ATX inhibitor 11 is a potent, nanomolar-range inhibitor of autotaxin (IC50: 2.7 nM) . It has demonstrated efficacy in reducing fibrosis severity and α-SMA deposition in a murine model, making it a valuable research tool for studying lung fibrosis and related fibrotic diseases in both in vitro and in vivo settings.
CAS Number
2485779-27-7
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
N (C (OCC=1C=C2C (=CC1) OCO2) =O) C=3N4C (=NC3CC) C (C) =CC (=C4) C5=CC=C (C (=O) N6CCN (CCO) CC6) C=C5
Molecular Formula
C32H35N5O6
Molecular Weight
585.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ATX inhibitor 11
CAS Number2485779-27-7
PubChem CID153533008
IUPAC Name1,3-benzodioxol-5-ylmethyl N-[2-ethyl-6-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]carbamate
Molecular FormulaC32H35N5O6
Molecular Weight585.6
XLogP4.4
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity941
SMILES
CCC1=C(N2C=C(C=C(C2=N1)C)C3=CC=C(C=C3)C(=O)N4CCN(CC4)CCO)NC(=O)OCC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C32H35N5O6/c1-3-26-30(34-32(40)41-19-22-4-9-27-28(17-22)43-20-42-27)37-18-25(16-21(2)29(37)33-26)23-5-7-24(8-6-23)31(39)36-12-10-35(11-13-36)14-15-38/h4-9,16-18,38H,3,10-15,19-20H2,1-2H3,(H,34,40)
InChIKey
YZLLVSFJKIDZFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 11
CAS: 2485779-27-7
CID: 153533008
Formula: C32H35N5O6
MW: 585.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass585.25873385
Monoisotopic Mass585.25873385
Topological Polar Surface Area118 Ų
Heavy Atom Count43
Formal Charge0
Complexity941
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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