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CC-90003 - 10mM in DMSO, high purity , CAS No.1621999-82-3

COA

Grade & Purity:

10mM in DMSO

Cas Number: 1621999-82-3
Molecular Weight: 458.44
PubChem CID: 90331177

In stock

Item Number

C421968

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SKU	Size	Availability	Price	Qty
C421968-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$241.90

ERK Inhibitors

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Compound libraries (12325)

Basic Description

Synonyms	2-Propenamide,N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]-5-methylphenyl]-
Specifications & Purity	10mM in DMSO
Biochemical and Physiological Mechanisms	CC-90003 is an irreversible inhibitor of ERK1/2 with IC50s in the 10-20 nM range and shows good kinase selectivity in a 258-kinase biochemical assay.
Storage Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Information CC-90003 CC-90003 is an irreversible inhibitor of ERK1/2 with IC50s in the 10-20 nM range and shows good kinase selectivity in a 258-kinase biochemical assay. Targets ERK1 ; ERK2 In vitro In biochemical, cellular, and mass spectrometry assays of 347 kinases, CC-90003 was found to strongly inhibit kinase activities of ERK1 and ERK2 with IC50s in the 10 to 20 nmol/L range and had good kinase selectivity. In a 258-kinase biochemical assay panel, significant inhibition of 213 kinases (<50% inhibition), moderate inhibition of 28 kinases (50%–80% inhibition), and >80% inhibition of 17 kinases by CC-90003 were found. In an ActivX cellular kinase screening using A375 BRAF V600E-mutant melanoma cell line, only 5 of 194 kinases (ERK1, ERK2, MKK4, MKK6, and FAK) were inhibited by >80% at 1 mmol/L of CC-90003. At the same concentration, no significant inhibition (<14%) was found in a Cerep panel of 40 nonkinase enzymes and receptors. Through our iterative analyses, only 3 kinases, in addition to ERK1/2, were inhibited in cells at biologically relevant concentrations: KDR, FLT3, and PDGFRa. Tumors with BRAF mutations were particularly sensitive to CC-90003. In many, but not all cases, CC-90003 had cytotoxic effects in KRAS-mutant PDAC, lung cancer, and colorectal cancer cell lines. CC-90003 does not significantly inhibit proliferation of normal lung fibroblasts or bronchial epithelial cells. In vivo In in vivo studies of an HCT-116 xenograft model, CC-90003 was well tolerated at a range of doses (12.5 mg b.i.d.-100 mg qd), although doses of 50 mpk b.i.d. and 75 mpk b.i.d. group caused mortality by days 6 to 18 of study. Both dosing schedules (qd and b.i.d.) leads to tumor growth inhibition. CC-90003 inhibits tumor growth in vivo of three KRAS-mutant PDX models. Cell Research(from reference) Cell lines：KRAS-mutant cell lines Incubation Time：72 h

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Anilides

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Anilides
Intermediate Tree Nodes	Not available
Direct Parent	Anilides
Alternative Parents	Diaminotoluenes Aniline and substituted anilines N-arylamides Alkyl aryl ethers Aminopyridines and derivatives Aminopyrimidines and derivatives Methylpyridines Imidolactams Heteroaromatic compounds Acrylic acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organofluorides Carbonyl compounds Alkyl fluorides Hydrocarbon derivatives Amines Organic oxides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Diaminotoluene - Anilide - N-arylamide - Aniline or substituted anilines - Alkyl aryl ether - Aminopyridine - Aminopyrimidine - Toluene - Methylpyridine - Pyridine - Pyrimidine - Imidolactam - Heteroaromatic compound - Acrylic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Alkyl fluoride - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
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

Product Properties

ALogP	5.316
hba_count	5
HBD Count	3
Rotatable Bond	8

Associated Targets(Human)

MAPK3 Tchem MAP kinase ERK1 (4725 Activities)

Discover Target: MAPK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
INCHI	InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31)
InChIKey	ILUKRINUNLAVMH-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)NC2=NC(=NC=C2C(F)(F)F)NC3=CC(=NC=C3C)OC)NC(=O)C=C
Isomeric SMILES	CC1=CC(=C(C=C1)NC2=NC(=NC=C2C(F)(F)F)NC3=CC(=NC=C3C)OC)NC(=O)C=C
Molecular Weight	458.44
Reaxy-Rn	27064513
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27064513&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

DMSO(mg / mL) Max Solubility	92
DMSO(mM) Max Solubility	200.680568885787
Water(mg / mL) Max Solubility	＜1
Molecular Weight	458.400 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	458.168 Da
Monoisotopic Mass	458.168 Da
Topological Polar Surface Area	101.000 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	667.000
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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