MLN8054

CAT: 0931-T6315-07Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T6315-07Size:50 mg

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

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CAS Number

869363-13-3

Target

Src, Aurora Kinase, Casein Kinase, PKA

Related Pathways

Tyrosine Kinase/Adaptors, Metabolism, Chromatin/Epigenetic, Cell Cycle/Checkpoint, Stem Cells, Angiogenesis

Purity

0.9905

Bioactivity

MLN8054 is a potent and selective Aurora A kinase inhibitor with an IC50 of 4 nM.

Smiles

OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1

Molecular Formula

C25H15ClF2N4O2

Molecular Weight

476.86

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Mln8054

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid is a benzazepine.

CAS Number	869363-13-3
PubChem CID	11712649
IUPAC Name	4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
Molecular Formula	C25H15ClF2N4O2
Molecular Weight	476.9
XLogP	5.2
Topological Polar Surface Area	87.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	34
Formal Charge	0
Complexity	755

SMILES

C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

InChIKey

HHFBDROWDBDFBR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 869363-13-3

CID: 11712649

Formula: C25H15ClF2N4O2

MW: 476.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	476.9
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	476.0851598
Monoisotopic Mass	476.0851598
Topological Polar Surface Area	87.5 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	755
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
A4114-5	MLN8054
HY-10180R	MLN8054 (Standard)

MLN8054

Chemical Information

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