GDC-0575 (ARRY-575) - ≥98% , CAS No.1196541-47-5

CAS: 1196541-47-5 Cat. No.: G414039 Molecular Weight: 378.27

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

GDC-0575 (ARRY-575, RG7741) is a potent and selectiveCHK1inhibitor with an IC50 of 1.2 nM.

Targets

Chk1 (Cell-free assay) 1.2 nM

In vitro

GDC-0575 enhances the cytotoxicity of Cytarabine (AraC) in vitro.

In vivo

GDC-0575 is a highly-selective oral small-molecule Chk1 inhibitor that results in tumor shrinkage and growth delay in xenograft models.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

GDC-0575 (ARRY-575, RG7741) is a potent and selective CHK1 inhibitor with an IC50 of 1.2\u2009nM.

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.

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: 1.621
• hba_count: 2
• HBD Count: 3
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504770866
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770866
• Canonical Smiles: C1CC(CN(C1)C2=C3C(=CNC3=NC=C2Br)NC(=O)C4CC4)N
• IUPAC Name: N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide
• InChIKey: BAZRWWGASYWYGB-SNVBAGLBSA-N
• INCHI: 1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1
• Isomeric SMILES: C1C[C@H](CN(C1)C2=C3C(=CNC3=NC=C2Br)NC(=O)C4CC4)N
• Molecular Weight: 378.27
• Reaxy-Rn: 39067843
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39067843&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: N-arylamides Dialkylarylamines Aminopiperidines Aminopyridines and derivatives Substituted pyrroles Aryl bromides Cyclopropanecarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organobromides Hydrocarbon derivatives Monoalkylamines Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - N-arylamide - Dialkylarylamine - 3-aminopiperidine - Aminopyridine - Aryl bromide - Aryl halide - Cyclopropanecarboxylic acid or derivatives - Piperidine - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic oxygen compound - Amine - Primary amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: Solubility (25°C) In vitro DMSO: 75 mg/mL (198.27 mM); Ethanol: 5 mg/mL (13.21 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 75
• DMSO(mM) Max Solubility: 198.271076215402
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 378.270 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 377.085 Da
• Monoisotopic Mass: 377.085 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 460.000
• 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