ATX inhibitor 10

CAT: 0013-GTR19185122-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19185122-01Size:25 mg

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Description

ATX inhibitor 10 is a potent, nitrogen-containing heterocyclic compound targeting autotaxin (ATX), an enzyme implicated in fibrosis, cancer, and neuropathic pain. It has demonstrated research utility in both in vitro enzymatic assays and in vivo models of ATX-driven pathologies, supporting its investigation for related diseases.

CAS Number

2648969-30-4

Field of Research

Metabolism Research, Pharmacology & Drug Discovery

Smiles

N ([C@H]1CC=2C (C1) =CC=C (C (F) (F) F) C2) C=3N=CC (=CN3) C=4OC (CC (=O) N5CC6=C (CC5) NN=N6) =NN4

Molecular Formula

C23H20F3N9O2

Molecular Weight

511.46

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

ATX inhibitor 10

CAS Number	2648969-30-4
PubChem CID	156476091
IUPAC Name	1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[(2R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone
Molecular Formula	C23H20F3N9O2
Molecular Weight	511.5
XLogP	1.7
Topological Polar Surface Area	139
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Heavy Atom Count	37
Formal Charge	0
Complexity	815

SMILES

C1CN(CC2=NNN=C21)C(=O)CC3=NN=C(O3)C4=CN=C(N=C4)N[C@@H]5CC6=C(C5)C=C(C=C6)C(F)(F)F

InChI

InChI=1S/C23H20F3N9O2/c24-23(25,26)15-2-1-12-6-16(7-13(12)5-15)29-22-27-9-14(10-28-22)21-33-32-19(37-21)8-20(36)35-4-3-17-18(11-35)31-34-30-17/h1-2,5,9-10,16H,3-4,6-8,11H2,(H,27,28,29)(H,30,31,34)/t16-/m1/s1

InChIKey

MLXSHVIPLIJWTO-MRXNPFEDSA-N

Chemical Structure

2D Structure

CAS: 2648969-30-4

CID: 156476091

Formula: C23H20F3N9O2

MW: 511.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	511.5
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	511.16920540
Monoisotopic Mass	511.16920540
Topological Polar Surface Area	139 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	815
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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ATX inhibitor 10

Chemical Information

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