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Screening compounds

Alisertib

Also known as MLN 8237, 4-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid, 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid

CAS 1028486-01-2Formula C27H20ClFN4O4Molar mass 518.93 g/mol
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Alisertib chemical structure, C27H20ClFN4O4, CAS 1028486-01-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1028486-01-2
Formula
C27H20ClFN4O4
Molar mass
518.93 g/mol
HS code
293359
Category
Screening compounds

What is Alisertib?

Plain description, key identifiers and synonyms

Alisertib is an organic heterotricyclic compound that is 5H-pyrimido[5,4-d][2]benzazepine substituted by (4-carboxy-3-methoxyphenyl)amino, 2-fluoro-6-methoxyphenyl, and chloro groups at positions 2, 7 and 9, respectively. It is an aurora A kinase inhibitor (IC50 = ~1 nM). It has a role as an autophagy inducer, an antineoplastic agent, an apoptosis inducer and an Aurora kinase inhibitor. It is a monomethoxybenzene, a methoxybenzoic acid, an organic heterotricyclic compound, an organochlorine compound, a secondary amino compound and a member of monofluorobenzenes.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CAS number
1028486-01-2 CAS number cross-checked
Molecular formula
C27H20ClFN4O4
UNII
T66ES73M18
MDL number
MFCD16621243
InChIKey
ZLHFILGSQDJULK-UHFFFAOYSA-N
InChI
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
SMILES (canonical and isomeric)
COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC

Synonyms

  • MLN 8237
  • 4-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
  • 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid
  • Benzoic acid, 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-2-methoxy-
  • alisertibum
  • 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-2-methoxybenzoic acid
  • Benzoic acid, 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-
  • Aurora A Kinase Inhibitor MLN8237
  • 4-((13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo(9.4.0.0^(2,7))pentadeca-1(15),2,4,6,9,11,13-heptaen-4-yl)amino)-2-methoxybenzoic acid
  • 4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid
  • MLN8237 (Alisertib)
  • Alisertib (MLN8237)
  • Alisertib (USAN)
  • MLN 8237 (Contain 10% DMSO)
  • 4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid
  • 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid
  • C27H20ClFN4O4
  • 4-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl]amino]-2-methoxybenzoic Acid
  • 4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxy-benzoic acid
  • MLN8237,Alisertib
  • Kinome_3770
  • Alisertib, MLN8237
  • MLN8237 (Alisertib)?
  • Sdccgsbi-0646927.p001
  • 4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)-2-methoxybenzoic acid
Show all 29 synonyms
  • 4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[e]pyrimido[5,4-c]azepin-2-ylamino)-2-methoxybenzoic acid
  • 4-[[9-chloro-7-(2-fluoro-6-methoxy-phenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid
  • 4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0,2,7]pentadeca-1(11),2(7),3,5,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoic acid
  • 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl) -5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
518.93 g/molcalc.
Exact mass
518.1157 Dacalc.
LogP (octanol/water)
5.75calc.
Topological polar surface area
105.9 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
6calc.
Heavy atoms
37calc.
Rings
5calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.11calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2)=NC3)cc1

c1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2)=NC3)cc1

5 rings, 28 atoms.

6 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Alisertib suppliers

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Where suppliers are based

10 suppliers in 3 countries

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Alisertib price

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Uses and applications

What the substance is used for, by industry and function

Roles

  • Aurora kinase inhibitor
  • antineoplastic agent
  • apoptosis inducer
  • autophagy inducer
  • enzyme inhibitor
  • pharmaceutical
  • protein kinase inhibitor

Pharmacology

Alisertib is a second-generation, orally bioavailable, highly selective small molecule inhibitor of the serine/threonine protein kinase Aurora A kinase with potential antineoplastic activity. Alisertib binds to and inhibits Aurora A kinase, which may result in disruption of the assembly of the mitotic spindle apparatus, disruption of chromosome segregation, and inhibition of cell proliferation. Aurora A kinase localizes to the spindle poles and to spindle microtubules during mitosis, and is thought to regulate spindle assembly. Aberrant expression of Aurora kinases occurs in a wide variety of cancers, including colon and breast cancers.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Alisertib is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Alisertib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Alisertib, based on the data on this page

What is Alisertib?

Alisertib is an organic heterotricyclic compound that is 5H-pyrimido[5,4-d][2]benzazepine substituted by (4-carboxy-3-methoxyphenyl)amino, 2-fluoro-6-methoxyphenyl, and chloro groups at positions 2, 7 and 9, respectively. It is an aurora A kinase inhibitor (IC50 = ~1 nM).

What is the CAS number of Alisertib?

The CAS registry number of Alisertib is 1028486-01-2.

What is the molecular formula and weight of Alisertib?

The molecular formula of Alisertib is C27H20ClFN4O4 and its molar mass is 518.93 g/mol.

What is Alisertib used for?

Known uses and roles of Alisertib include building blocks in research and laboratory, screening compounds in research and laboratory, aurora kinase inhibitor, antineoplastic agent, apoptosis inducer and 4 more.

Is Alisertib hazardous?

No GHS hazard classification for Alisertib is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Alisertib?

Alisertib is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Alisertib?

CompoundList lists 10 suppliers of Alisertib in China, United States and Canada. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Alisertib?

Suppliers quote Alisertib on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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