ASTX-029 - Moligand™, ≥99% , Inhibitor of mitogen-activated protein kinase 1, CAS No.2095719-92-7, Inhibitor of mitogen-activated protein kinase 1

CAS: 2095719-92-7 Cat. No.: A412596 Molecular Weight: 584.04 EC Number: 866-973-6 PubChem CID: 129053037

GRADE & PURITY Moligand™, ≥99%

Synonyms

BDBM418007 | AKOS040759413 | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide | compound 15 [PMID: 34387469] | EX-A4375 | ERK1/2 in

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

ASTX-029 ASTX-029 is an orally bioavailable inhibitor of the extracellular signal-regulated kinases (ERK) 1 and 2 , with potential antineoplastic activity. ASTX-029 inhibits ERK-dependent tumor cell proliferation and survival.

Targets

ERK1 ; ERK2

Specifications

Synonyms

BDBM418007 | AKOS040759413 | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide | compound 15 [PMID: 34387469] | EX-A4375 | ERK1/2 in

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

ASTX-029 is an orally bioavailable inhibitor of the extracellular signal-regulated kinases (ERK) 1 and 2, with potential antineoplastic activity. ASTX-029 inhibits ERK-dependent tumor cell proliferation and survival.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of mitogen-activated protein kinase 1

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C(=O)NC(CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• InChIKey: BVRGQPJKSKKGIH-PUAOIOHZSA-N
• INCHI: 1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1
• Isomeric SMILES: C[C@H](C(=O)N[C@H](CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5
• PubChem CID: 129053037
• Molecular Weight: 584.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alanine and derivatives
• Alternative Parents: Isoindolones Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Halopyrimidines Fluorobenzenes Alkyl aryl ethers Oxanes N-acyl amines Tertiary carboxylic acid amides Secondary ketimines Pyrrolines Heteroaromatic compounds Lactams Vinyl fluorides Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Fluoroalkenes Dialkyl ethers Chloroalkenes Carboximidamides Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alanine or derivatives - Isoindolone - Isoindole or derivatives - Isoindoline - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Secondary aliphatic/aromatic amine - Halopyrimidine - Halobenzene - Fluorobenzene - Alkyl aryl ether - Benzenoid - Pyrimidine - Oxane - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary ketimine - Pyrroline - Lactam - Carboxamide group - Oxacycle - Azacycle - Fluoroalkene - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Vinyl chloride - Secondary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Associated Targets(Human)

MAPK1 Tchem Mitogen-activated protein kinase 1 (1 Activities)

Discover Target: MAPK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A-375 (9258 Activities)

Explore this target

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (171.22 mM); Ethanol: 50 mg/mL (85.61 mM); Water: Insoluble
• Molecular Weight: 584.000 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 583.2 Da
• Monoisotopic Mass: 583.2 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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