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ATX inhibitor 19

CAT: 0013-GTR19184707-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184707-01Size:25 mg
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Description
ATX inhibitor 19 is a potent small molecule targeting Autotaxin with an IC50 of 156 nM. This compound is a valuable research tool for investigating lysophosphatidic acid (LPA) signaling in oncology, fibrosis, and inflammation research, applicable in both in vitro and in vivo experimental models.
CAS Number
2691937-01-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
N (C (NCC1=CC=C (Cl) C=C1) =O) C=2C=3C (N (CC) C2) =CC=C (C3) C4=NC (CN5CCN (CCO) CC5) =CS4
Molecular Formula
C28H33ClN6O2S
Molecular Weight
553.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ATX inhibitor 19
CAS Number2691937-01-4
PubChem CID162658717
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
Molecular FormulaC28H33ClN6O2S
Molecular Weight553.1
XLogP3.1
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity751
SMILES
CCN1C=C(C2=C1C=CC(=C2)C3=NC(=CS3)CN4CCN(CC4)CCO)NC(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H33ClN6O2S/c1-2-35-18-25(32-28(37)30-16-20-3-6-22(29)7-4-20)24-15-21(5-8-26(24)35)27-31-23(19-38-27)17-34-11-9-33(10-12-34)13-14-36/h3-8,15,18-19,36H,2,9-14,16-17H2,1H3,(H2,30,32,37)
InChIKey
MUNWJTTXXMKZLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 19
CAS: 2691937-01-4
CID: 162658717
Formula: C28H33ClN6O2S
MW: 553.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.1
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass552.2074232
Monoisotopic Mass552.2074232
Topological Polar Surface Area114 Ų
Heavy Atom Count38
Formal Charge0
Complexity751
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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