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ATX inhibitor 14

CAT: 0931-T63845-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63845-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2484811-39-2
Target
Others, PDE
Related Pathways
Metabolism, Others
Bioactivity
ATX inhibitor 14, an indole-based carbamate derivative, is a potent inhibitor (IC50: 0.41 nM) of self-adhesive proteins (ATX) and has shown potential for research in fibrosis-related diseases.
Smiles
N(C(OCC1=CC(Cl)=CC(Cl)=C1)=O)C=2C=3C(N(CC)C2)=CC=C(C3)C4=NC(CN5CCOCC5)=CS4
Molecular Formula
C26H26Cl2N4O3S
Molecular Weight
545.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ATX inhibitor 14
CAS Number2484811-39-2
PubChem CID163322014
IUPAC Name(3,5-dichlorophenyl)methyl N-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]carbamate
Molecular FormulaC26H26Cl2N4O3S
Molecular Weight545.5
XLogP4.8
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity723
SMILES
CCN1C=C(C2=C1C=CC(=C2)C3=NC(=CS3)CN4CCOCC4)NC(=O)OCC5=CC(=CC(=C5)Cl)Cl
InChI
InChI=1S/C26H26Cl2N4O3S/c1-2-32-14-23(30-26(33)35-15-17-9-19(27)12-20(28)10-17)22-11-18(3-4-24(22)32)25-29-21(16-36-25)13-31-5-7-34-8-6-31/h3-4,9-12,14,16H,2,5-8,13,15H2,1H3,(H,30,33)
InChIKey
LWAWVSPPYJMUDQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 14
CAS: 2484811-39-2
CID: 163322014
Formula: C26H26Cl2N4O3S
MW: 545.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass544.1102673
Monoisotopic Mass544.1102673
Topological Polar Surface Area96.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity723
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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