JB170

CAT: 0931-T74174-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T74174-01Size:1 mg

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

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CAS Number

2705844-82-0

Target

Aurora Kinase, PROTACs

Related Pathways

PROTAC, Chromatin/Epigenetic, Cell Cycle/Checkpoint

Purity

0.9982

Bioactivity

JB170 is a highly efficient and specific Aurora A degradator (DC50 = 28 nM) . The PROTAC is composed of Alisertib and Thalidomide, with an EC50 value for AURORA-A that is ten times that of AURORA-B. It induces S-phase arrest in cell growth and inhibits the non-catalytic function of the AURORA-A kinase.

Smiles

O=C(NCCOCCOCCNC(=O)COC1=CC=CC=2C(=O)N(C(=O)C12)C3C(=O)NC(=O)CC3)C4=CC=C(C=C4OC)NC=5N=CC6=C(N5)C=7C=CC(Cl)=CC7C(=NC6)C=8C(F)=CC=CC8OC

Molecular Formula

C48H44ClFN8O11

Molecular Weight

963.36

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-N-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)ethoxy)ethoxy)ethyl)-2-methoxybenzamide

CAS Number	2705844-82-0
PubChem CID	153835264
IUPAC Name	4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2-methoxybenzamide
Molecular Formula	C48H44ClFN8O11
Molecular Weight	963.4
XLogP	3.7
Topological Polar Surface Area	238
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	19
Heavy Atom Count	69
Formal Charge	0
Complexity	1870

SMILES

COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)NCCOCCOCCNC(=O)COC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)OC

InChI

InChI=1S/C48H44ClFN8O11/c1-65-35-7-4-6-33(50)41(35)43-32-21-27(49)9-11-29(32)42-26(23-53-43)24-54-48(57-42)55-28-10-12-30(37(22-28)66-2)44(61)52-16-18-68-20-19-67-17-15-51-39(60)25-69-36-8-3-5-31-40(36)47(64)58(46(31)63)34-13-14-38(59)56-45(34)62/h3-12,21-22,24,34H,13-20,23,25H2,1-2H3,(H,51,60)(H,52,61)(H,54,55,57)(H,56,59,62)

InChIKey

GYKNPXCQINZRLL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2705844-82-0

CID: 153835264

Formula: C48H44ClFN8O11

MW: 963.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	963.4
XLogP3	3.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	19
Exact Mass	962.2802101
Monoisotopic Mass	962.2802101
Topological Polar Surface Area	238 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1870
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5816172	JB170

JB170

Chemical Information

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