ATX inhibitor 16

CAT: 0931-T64130-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T64130-01Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2484811-36-9

Target

Others, PDE

Related Pathways

Metabolism, Others

Bioactivity

ATX inhibitor 16 is a potent ATX inhibitor (IC50: 0.0021 μM) that exhibits a significant anti-proliferative effect on breast cancer cells.

Smiles

C(=N\NC1=NC=2C(S1)=CC=CC2)(\C(F)(F)F)/C=3C=4C(N(CC)C3)=CC=C(C4)C5=NC(CN6CCC(O)CC6)=CS5

Molecular Formula

C28H27F3N6OS2

Molecular Weight

584.68

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

ATX inhibitor 16

CAS Number	2484811-36-9
PubChem CID	162664508
IUPAC Name	1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol
Molecular Formula	C28H27F3N6OS2
Molecular Weight	584.7
XLogP	6.5
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	40
Formal Charge	0
Complexity	891

SMILES

CCN1C=C(C2=C1C=CC(=C2)C3=NC(=CS3)CN4CCC(CC4)O)/C(=N/NC5=NC6=CC=CC=C6S5)/C(F)(F)F

InChI

InChI=1S/C28H27F3N6OS2/c1-2-37-15-21(25(28(29,30)31)34-35-27-33-22-5-3-4-6-24(22)40-27)20-13-17(7-8-23(20)37)26-32-18(16-39-26)14-36-11-9-19(38)10-12-36/h3-8,13,15-16,19,38H,2,9-12,14H2,1H3,(H,33,35)/b34-25-

InChIKey

HEUKTBHROASCCI-NQUVTRGKSA-N

Chemical Structure

2D Structure

CAS: 2484811-36-9

CID: 162664508

Formula: C28H27F3N6OS2

MW: 584.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	584.7
XLogP3	6.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	584.16398634
Monoisotopic Mass	584.16398634
Topological Polar Surface Area	135 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	891
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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ATX inhibitor 16

Chemical Information

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