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ABC1183 , CAS No.1042735-18-1

COA

Cas Number: 1042735-18-1
Molecular Weight: 334.39
PubChem CID: 134500787

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Item Number

A649618

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SKU	Size	Availability	Price
A649618-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$75.90
A649618-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$120.90
A649618-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$250.90
A649618-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$400.90
A649618-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$640.90

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Basic Description

Synonyms	BCP30547 \| Benzonitrile, 4-[[4-amino-2-[(4-methylphenyl)amino]-5-thiazolyl]carbonyl]- \| ABC1183 \| ABC-1183 \| SB18692 \| 4-(4-Amino-2-(p-tolylamino)thiazole-5-carbonyl)benzonitrile \| NSC797769 \| NSC-797769 \| MS-25048 \| 4-[[4-Amino-2-[(4-methylphenyl)amino]-
Biochemical and Physiological Mechanisms	ABC1183 is an orally active selective dual GSK3 and CDK9 inhibitor. ABC1183 inhibits GSK3β, GSK3α and CDK9/cyclin T1 with the IC 50 values of 657 nM, 327 nM and 321 nM, respectively. ABC1183 has anti-inflammatory and anti-tumor activities.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	ABC1183 is an orally active selective dual GSK3 and CDK9 inhibitor. ABC1183 inhibits GSK3β, GSK3α and CDK9/cyclin T1 with the IC 50 values of 657 nM, 327 nM and 321 nM, respectively. ABC1183 has anti-inflammatory and anti-tumor activities In Vitro ABC1183 (3 μM, 24 h) can block cell cycle progression and thus affect cell proliferation. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Cycle AnalysisCell Line: LNCaP human prostate cancer cells Concentration: 3 μM Incubation Time: 24 hours Result: Significantly reduced cells in the G1 and S phases and increased cells in the G2/M and sub-G1 cycle phases. In Vivo ABC1183 (oral gavage, 5 or 50 mg/kg) inhibits tumor proliferation through negative regulation of cell growth and pro-inflammatory signalling in male C57BL/6 mice . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male C57BL/6 mice with melanoma B16 Dosage: 5 mg/kg Administration: Oral gavage; 5 times per week; 22 days Result: Reduced tumor size and no observed toxicity. Decreased the expression levels of GSK3 α /β, pSer21/9 and GS pSer641 but no change of total GS expression. Animal Model: Male C57BL/6 mice infected crohn’s disease Dosage: 50 mg/kg Administration: Oral gavage; everyday; 3 days Result: Reduced TNF-α by 65%, IL-6 by 30% and IL-1β by 45%. Animal Model: Male C57BL/6 mice with ulcerative colitis Dosage: 50 mg/kg Administration: Oral gavage; once daily; 6 days Result: Increased the expression of the anti-inflammatory factor IL-10, while decreasing the pro-inflammatory factor IL-6. Form:Solid IC50& Target:CDK9- Cyclin T1 321 nM (IC 50 ) GSK-3α 327 nM (IC 50 ) GSK-3β 657 nM (IC 50 )

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Aryl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Aryl-phenylketones
Alternative Parents	Benzoyl derivatives Benzonitriles 2,4,5-trisubstituted thiazoles Imidolactams Alpha-branched alpha,beta-unsaturated ketones Vinylogous amides Heteroaromatic compounds Enones Acryloyl compounds Sulfenyl compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Nitriles Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl-phenylketone - Benzoyl - Benzonitrile - 2,4,5-trisubstituted 1,3-thiazole - Imidolactam - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated ketone - Thiazole - Enone - Azole - Acryloyl-group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Secondary amine - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile
INCHI	InChI=1S/C18H14N4OS/c1-11-2-8-14(9-3-11)21-18-22-17(20)16(24-18)15(23)13-6-4-12(10-19)5-7-13/h2-9H,20H2,1H3,(H,21,22)
InChIKey	CUDLEXBIVZPJBU-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=CC=C(C=C3)C#N)N
Isomeric SMILES	CC1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=CC=C(C=C3)C#N)N
Alternate CAS	1042735-18-1
PubChem CID	134500787
Molecular Weight	334.39

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 125 mg/mL (373.82 mM; Need ultrasonic)
Molecular Weight	334.400 g/mol
XLogP3	4.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	334.089 Da
Monoisotopic Mass	334.089 Da
Topological Polar Surface Area	120.000 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	488.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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