AZD1080 - Moligand™, ≥98% , Inhibitor of glycogen synthase kinase 3 alpha;Inhibitor of glycogen synthase kinase 3 beta, CAS No.612487-72-6, Inhibitor of glycogen synthase kinase 3 alpha;Inhibitor of glycogen synthase kinase 3 beta

CAS: 612487-72-6 Cat. No.: A126905 Molecular Weight: 334.37

GRADE & PURITY Moligand™, ≥98%

Synonyms

1,3-DICHLOROPROPENE, (1E)- | 2-hydroxy-3-(5-(morpholinomethyl)pyridin-2-yl)-1H-indole-5-carbonitrile | AKOS026674123 | BCP07919 | SCHEMBL18642422 | KB-160506 | HMS3886F11 | J-690334 | GTPL7819 | CCG-267852 | Q27074696 | SW219647-1 | DB06718 | HMS3653I11 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AZD1080 is a selective, orally active, brain permeable GSK3 inhibitor of GSK3α and GSK3β with Ki of 6.9 nM and 31 nM, respectively, shows >14-fold selectivity against CDK2, CDK5, CDK1 and Erk2.

Specifications

Synonyms

1, 3-DICHLOROPROPENE, (1E)- | 2-hydroxy-3-(5-(morpholinomethyl)pyridin-2-yl)-1H-indole-5-carbonitrile | AKOS026674123 | BCP07919 | SCHEMBL18642422 | KB-160506 | HMS3886F11 | J-690334 | GTPL7819 | CCG-267852 | Q27074696 | SW219647-1 | DB06718 | HMS3653I11 |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Description:
IC50 Value: 31 nM [1]
AZD1080 is a potent and selective GSK3 inhibitor that demonstrates peripheral target engagement in Phase 1 clinical studies.
in vitro: AZD1080 inhibits tau phosphorylation in cells express

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

INHIBITOR

Mechanism of action

Inhibitor of glycogen synthase kinase 3 alpha;Inhibitor of glycogen synthase kinase 3 beta

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=CN=C(C=C2)C3=C(NC4=C3C=C(C=C4)C#N)O
• IUPAC Name: 2-hydroxy-3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-indole-5-carbonitrile
• InChIKey: BLTVBQXJFVRPFK-UHFFFAOYSA-N
• INCHI: 1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2
• Isomeric SMILES: C1COCCN1CC2=CN=C(C=C2)C3=C(NC4=C3C=C(C=C4)C#N)O
• Molecular Weight: 334.37
• Reaxy-Rn: 12942175
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12942175&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles Aralkylamines Substituted pyrroles Pyridines and derivatives Morpholines Benzenoids Heteroaromatic compounds Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Aralkylamine - Morpholine - Oxazinane - Pyridine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organonitrogen compound - Amine - Organooxygen compound - Cyanide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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

Associated Targets(Human)

GSK3B Tclin Glycogen synthase kinase-3 beta (1 Activities)

Discover Target: GSK3B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GSK3A Tclin Glycogen synthase kinase-3 alpha (1 Activities)

Discover Target: GSK3A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: DMSO 52 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 334.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 334.143 Da
• Monoisotopic Mass: 334.143 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 501.000
• 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