CG200745 - Moligand™, ≥95% , CAS No.936221-33-9

CAS: 936221-33-9 Cat. No.: C608490 Formula: C₂₄H₃₃N₃O₄ Molecular Weight: 427.54 PubChem CID: 16117309

GRADE & PURITY Moligand™, ≥95%

Synonyms

CG 2 (HDAC INHIBITOR) | HY-16138 | (E)-N-(3-(Dimethylamino)propyl)-N'-hydroxy-2-((1-naphthyloxy)methyl)-2-octenediamide | CG200745 | CG-200745 | IVALTINOSTAT [INN] | (E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ivaltinostat (CG-200745) is an active, potent pan-HDAC inhibitor which has the hydroxamic acid moiety to bind zinc at the bottom of catalytic pocket. Ivaltinostat inhibits deacetylation of histone H3 and tubulin. Ivaltinostat induces the accumulation of p53, promotes p53-dependent transactivation, and enhances the expression of MDM2 and p21 (Waf1/Cip1) proteins. Ivaltinostat enhances the sensitivity of Gemcitabine-resistant cells to Gemcitabine (HY-16138) and 5-Fluorouracil (5-FU; HY-90006). Ivaltinostat induces apoptosis and has anti-tumour effects.

Specifications

Synonyms

CG 2 (HDAC INHIBITOR) | HY-16138 | (E)-N-(3-(Dimethylamino)propyl)-N'-hydroxy-2-((1-naphthyloxy)methyl)-2-octenediamide | CG200745 | CG-200745 | IVALTINOSTAT [INN] | (E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide |

Specifications & Purity

Moligand™, ≥95%

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

ACTIVATOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COC1=CC=CC2=CC=CC=C21
• IUPAC Name: (E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
• InChIKey: AUGCSOFQTDKPSO-RGVLZGJSSA-N
• INCHI: 1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+
• Isomeric SMILES: CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)/COC1=CC=CC2=CC=CC=C21
• Alternate CAS: 936221-33-9
• PubChem CID: 16117309
• MeSH Entry Terms: CG200745;N1-(3-(dimethylamino)propyl)-N8-hydroxy-2-((naphthalene-1-loxy)methyl)oct-2-enediamide
• Molecular Weight: 427.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Phenol ethers Alkyl aryl ethers N-acyl amines Trialkylamines Secondary carboxylic acid amides Hydroxamic acids Amino acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Phenol ether - Alkyl aryl ether - N-acyl-amine - Amino acid or derivatives - Carboxamide group - Hydroxamic acid - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Ether - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Molecular Weight: 427.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 427.247 Da
• Monoisotopic Mass: 427.247 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 579.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1