ASN007 - ≥99% , Mitogen-activated protein kinase; ERK1/ERK2 inhibitor, CAS No.2055597-12-9, Mitogen-activated protein kinase; ERK1/ERK2 inhibitor

CAS: 2055597-12-9 Cat. No.: A648402 分子式: C₂₂H₂₅ClFN₇O₂ 分子量: 473.93 PubChem CID: 124122366

GRADE & PURITY ≥99%

Synonyms

ERK-IN-3 | NSC-828319 | SCHEMBL18298340 | N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide | N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-{5-methyl-2-[(oxan-4-yl)amino]pyrimidin-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

ASN007 (ERK-IN-3) is a potent and orally active inhibitor of ERK . ASN007 inhibits ERK1/2 with low single-digit nM IC 50 values. ASN007 can be used for the research of cancers driven by RAS mutations

In Vitro

ASN007 (ERK-IN-3) inhibits the phosphorylation of ERK1/2 substrates such as RSK1, FRA1, and Elk1 in various cell lines. ASN007 showes single-digit nanomolar antiproliferative activity that is selective for MAPK-pathway dependent cancer cell lines. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

ASN007 (ERK-IN-3) (daily p.o.) inhibits tumor growth in multiple BRAF and KRAS mutant xenograft models in mice and was well tolerated at efficacious doses . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:ERK1 ERK2

Specifications

同義語

ERK-IN-3 | NSC-828319 | SCHEMBL18298340 | N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide | N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-{5-methyl-2-[(oxan-4-yl)amino]pyrimidin-

仕様と純度

≥99%

生化学的・生理学的メカニズム

ASN007 (ERK-IN-3) is a potent and orally active inhibitor of ERK . ASN007 inhibits ERK1/2 with low single-digit nM IC 50 values. ASN007 can be used for the research of cancers driven by RAS mutations.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Mitogen-activated protein kinase; ERK1/ERK2 inhibitor

純度

≥99%

製品の性質

• ALogP: 2.3

名前と識別子

• パブケム・シド: 528763150
• カノニカル・スマイル: CC1=CN=C(N=C1N2C=C(N=C2)C(=O)NC(CN)C3=CC(=CC(=C3)Cl)F)NC4CCOCC4
• IUPAC Name: N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
• InChIKey: PWHIUQBBGPGFFV-GOSISDBHSA-N
• INCHI: 1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1
• 異性体SMILES: CC1=CN=C(N=C1N2C=C(N=C2)C(=O)N[C@H](CN)C3=CC(=CC(=C3)Cl)F)NC4CCOCC4
• PubChem CID: 124122366
• MeSH用語: ASN007;ERK-IN-3;N-((1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl)-1-(5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl)imidazole-4-carboxamide
• 分子量: 473.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: Secondary alkylarylamines Fluorobenzenes Chlorobenzenes Pyrimidines and pyrimidine derivatives Oxanes Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Chlorobenzene - Imidazole-4-carbonyl group - Benzenoid - Pyrimidine - Oxane - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• External Descriptors: Not available

Data sources

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

関連ターゲット（非人間）

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 200 mg/mL (422.00 mM; Need ultrasonic)
• 分子量: 473.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 473.174 Da
• Monoisotopic Mass: 473.174 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 644.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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