GZD824 Dimesylate - 10mM in DMSO , CAS No.1421783-64-3

CAS: 1421783-64-3 Cat. No.: G421563 Molecular Weight: 724.77

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS026750482 | SCHEMBL14953403 | GZD824 Dimesylate | GZD-824 Dimesylate | LEVIGHXVOVROGW-UHFFFAOYSA-N | GLXC-90385 | D-824 dimesylate | 1421783-64-3 | 4-Methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyrid

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

AKOS026750482 | SCHEMBL14953403 | GZD824 Dimesylate | GZD-824 Dimesylate | LEVIGHXVOVROGW-UHFFFAOYSA-N | GLXC-90385 | D-824 dimesylate | 1421783-64-3 | 4-Methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3, 4-b]pyrid

Specifications & Purity

10mM in DMSO

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4.CS(=O)(=O)O.CS(=O)(=O)O
• IUPAC Name: methanesulfonic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
• InChIKey: LEVIGHXVOVROGW-UHFFFAOYSA-N
• INCHI: 1S/C29H27F3N6O.2CH4O3S/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38;2*1-5(2,3)4/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36);2*1H3,(H,2,3,4)
• Isomeric SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4.CS(=O)(=O)O.CS(=O)(=O)O
• Molecular Weight: 724.77
• Reaxy-Rn: 23359326
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23359326&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Trifluoromethylbenzenes p-Toluamides Benzamides Pyrazolopyridines Benzoyl derivatives Benzylamines Phenylmethylamines N-methylpiperazines Aralkylamines Pyridines and derivatives Pyrazoles Organosulfonic acids Sulfonyls Methanesulfonates Heteroaromatic compounds Alkanesulfonic acids Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Not available
• Substituents: Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Pyrazolopyridine - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Toluene - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Pyridine - Methanesulfonate - Azole - Heteroaromatic compound - Pyrazole - Alkanesulfonic acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Amine - Alkyl fluoride - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 724.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 724.196 Da
• Monoisotopic Mass: 724.196 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1000.000
• 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: 3

XLogP3