GSK 2830371 - Moligand™, ≥96% , Allosteric modulator of protein phosphatase; Mg2+/Mn2+ dependent 1D, CAS No.1404456-53-6, Allosteric modulator of protein phosphatase; Mg2+/Mn2+ dependent 1D

CAS: 1404456-53-6 Cat. No.: G287421 Molecular Weight: 461.02

GRADE & PURITY Moligand™, ≥96%

Synonyms

5-[[(5-Chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(1S)-1-(cyclopentylmethyl)-2-(cycloprpylamino)-2-oxoethyl]-2-thiophenecarboxamide | GSK2830371 | (S,Z)-2-(5-(((5-chloro-2-methylpyridin-3-yl)amino)methyl)thiophene-2-carboxamido)-3-cyclopentyl-N-cyclopro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-[[(5-Chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(1S)-1-(cyclopentylmethyl)-2-(cycloprpylamino)-2-oxoethyl]-2-thiophenecarboxamide | GSK2830371 | (S, Z)-2-(5-(((5-chloro-2-methylpyridin-3-yl)amino)methyl)thiophene-2-carboxamido)-3-cyclopentyl-N-cyclopro

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

Potent and selective allosteric inhibitor of Wip1 phosphatase (IC50= 6 nM). Exhibits selectivity for Wip1 over 21 other phosphatases. Increases phosphorylation of Wip1 substrates, including p53, Chk2, H2AX and ATM. Attenuates tumor cell growth in a variet

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

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of protein phosphatase; Mg2+/Mn2+ dependent 1D

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504771999
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771999
• Canonical Smiles: CC1=C(C=C(C=N1)Cl)NCC2=CC=C(S2)C(=O)NC(CC3CCCC3)C(=O)NC4CC4
• IUPAC Name: 5-[[(5-chloro-2-methylpyridin-3-yl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• InChIKey: IVDUVEGCMXCMSO-FQEVSTJZSA-N
• INCHI: 1S/C23H29ClN4O2S/c1-14-19(11-16(24)12-25-14)26-13-18-8-9-21(31-18)23(30)28-20(10-15-4-2-3-5-15)22(29)27-17-6-7-17/h8-9,11-12,15,17,20,26H,2-7,10,13H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
• Isomeric SMILES: CC1=C(C=C(C=N1)Cl)NCC2=CC=C(S2)C(=O)N[C@@H](CC3CCCC3)C(=O)NC4CC4
• Molecular Weight: 461.02
• Reaxy-Rn: 32866120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32866120&ln=

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 N-acyl-alpha amino acids 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Thiophene carboxamides 2-heteroaryl carboxamides 2,5-disubstituted thiophenes Secondary alkylarylamines Methylpyridines Aminopyridines and derivatives Aralkylamines Aryl chlorides Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Aminopyridine - Methylpyridine - Secondary aliphatic/aromatic amine - 2,5-disubstituted thiophene - Aralkylamine - Aryl chloride - Aryl halide - Fatty amide - Pyridine - Fatty acyl - Thiophene - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organochloride - Carbonyl group - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

PPM1D Tchem Protein phosphatase 1D (3 Activities)

Discover Target: PPM1D

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

MCF7 (126967 Activities)

Explore this target

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

NCI-H1299 (3248 Activities)

Explore this target

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

PPM1D Tchem Protein phosphatase 1D (50 Activities)

Discover Target: PPM1D

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 46.1, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 23.05, Max Conc. mM: 50
• Molecular Weight: 461.000 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 460.17 Da
• Monoisotopic Mass: 460.17 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 629.000
• 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