PPIase-Parvulin inhibitor - ≥95% , CAS No.64005-90-9

CAS: 64005-90-9 Cat. No.: P341984 Molecular Weight: 438.39 EC Number: 686-021-1 PubChem CID: 643974

GRADE & PURITY ≥95%

Synonyms

ethyl 1,3,6,8-tetrahydro-1,3,6,8-tetraoxo-benzo[lmn] | NCGC00487158-02 | phenanthroline-2,7-diacetate | benzo[lmn][3,8]phenanthroline-2,7-diacetic acid, 1,3,6,8-tetrahydro-1,3,6,8-tetraoxo-, diethyl ester | HIC 016C | DTXSID00349244 | CCG-222565 | PiB | S

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

PPIase-Parvulin Inhibitor is a cell-permeable napthalenetetracarboxylic-bisimide compound that displays anti-proliferative properties. PPIase-Parvulin Inhibitor causes cell cycle arrest and acts as a potent, competitive, selective, reversible, active site binding inhibitor of Pin1/Pin4 PPIase (peptidyl prolyl|cis-trans|isomerase) activity. It does not bind to DNA or functions as a topoisomerase I inhibitor.

Specifications

Synonyms

ethyl 1, 3, 6, 8-tetrahydro-1, 3, 6, 8-tetraoxo-benzo[lmn] | NCGC00487158-02 | phenanthroline-2, 7-diacetate | benzo[lmn][3, 8]phenanthroline-2, 7-diacetic acid, 1, 3, 6, 8-tetrahydro-1, 3, 6, 8-tetraoxo-, diethyl ester | HIC 016C | DTXSID00349244 | CCG-222565 | PiB | S

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CC(=O)OCC)C1=O
• IUPAC Name: ethyl 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetate
• InChIKey: WNKQGFNIIHNGQM-UHFFFAOYSA-N
• INCHI: 1S/C22H18N2O8/c1-3-31-15(25)9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-16(26)32-4-2/h5-8H,3-4,9-10H2,1-2H3
• Isomeric SMILES: CCOC(=O)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CC(=O)OCC)C1=O
• WGK Germany: 3
• PubChem CID: 643974
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 438.39

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Bipyridines and oligopyridines Isoquinolones and derivatives Naphthalenes Pyridinones Dicarboxylic acids and derivatives Heteroaromatic compounds Lactams Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Bipyridine - Isoquinolone - Isoquinoline - Naphthalene - Pyridinone - Dicarboxylic acid or derivatives - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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)

PIN4 Tbio Peptidyl-prolyl cis-trans isomerase NIMA-interacting 2 (7 Activities)

Discover Target: PIN4

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform (1 mg/ml), and ethanol (250 μg/ml, cloudy suspension).
• Sensitivity: Light sensitive
• Refractive Index: n20D1.64 (Predicted)
• Boil Point(°C): 636.46° C at 760 mmHg (Predicted)
• Melt Point(°C): >300° C
• Molecular Weight: 438.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 438.106 Da
• Monoisotopic Mass: 438.106 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 752.000
• 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