ENMD-2076 L-(+)-Tartaric acid - Moligand™, ≥99% , CAS No.1291074-87-7

CAS: 1291074-87-7 Cat. No.: E129946 Molecular Weight: 525.56 PubChem CID: 66576993

GRADE & PURITY Moligand™, ≥99%

Synonyms

EX-A235A | ENMD-2076 Tartrate | AKOS027295002 | (2S,3S)-2,3-Dihydroxybutanedioic acid--6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine (1/1) | SCHEMBL23535026 | AS-76232 | DTXSID90735339 | 1291074-87-7 | EN

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ENMD-2076 L-(+)-Tartaric acid is the tartaric acid of ENMD-2076, selective activity against Aurora A and Flt3 with IC50 of 14 nM and 1.86 nM, 25-fold more selective for Aurora A than Aurora B and less potent to VEGFR2/KDR and VEGFR3, FGFR1 and FGFR2 and PDGFRα. Phase 2.

Specifications

Synonyms

EX-A235A | ENMD-2076 Tartrate | AKOS027295002 | (2S, 3S)-2, 3-Dihydroxybutanedioic acid--6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine (1/1) | SCHEMBL23535026 | AS-76232 | DTXSID90735339 | 1291074-87-7 | EN

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

ENMD-2076 is a antiangiogenic and Aurora kinase inhibitor with IC50 of 3, 13, 350, 23, 40, 93 and 120 nM for Flt-3, AurA, AurB, Src, KDR/VEGFR2 and FGFR1.

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™

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504771840
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771840
• Canonical Smiles: CC1=CC(=NN1)NC2=CC(=NC(=N2)C=CC3=CC=CC=C3)N4CCN(CC4)C.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: (2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
• InChIKey: KGWWHPZQLVVAPT-PCWHHUEVSA-N
• INCHI: 1S/C21H25N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)/b9-8+;/t;1-,2-/m.0/s1
• Isomeric SMILES: CC1=CC(=NN1)NC2=CC(=NC(=N2)/C=C/C3=CC=CC=C3)N4CCN(CC4)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
• PubChem CID: 66576993
• Molecular Weight: 525.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Styrenes Dialkylarylamines Beta hydroxy acids and derivatives Sugar acids and derivatives Short-chain hydroxy acids and derivatives Aminopyrimidines and derivatives N-methylpiperazines Dicarboxylic acids and derivatives Fatty acids and conjugates Alpha hydroxy acids and derivatives Imidolactams Monosaccharides Heteroaromatic compounds Pyrazoles Trialkylamines Secondary alcohols 1,2-diols Azacyclic compounds Secondary amines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: N-arylpiperazine - Styrene - Dialkylarylamine - Short-chain hydroxy acid - Sugar acid - N-methylpiperazine - N-alkylpiperazine - Aminopyrimidine - Beta-hydroxy acid - Benzenoid - Alpha-hydroxy acid - Pyrimidine - Monosaccharide - Dicarboxylic acid or derivatives - Hydroxy acid - Imidolactam - Fatty acid - Monocyclic benzene moiety - Azole - Pyrazole - Heteroaromatic compound - 1,2-diol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Azacycle - Secondary amine - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: moisture sensitive
• Molecular Weight: 525.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 525.234 Da
• Monoisotopic Mass: 525.234 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 633.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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