IM-12 - Moligand™, 10mM in DMSO , Inhibitor of glycogen synthase kinase 3 beta, CAS No.1129669-05-1, Inhibitor of glycogen synthase kinase 3 beta

CAS: 1129669-05-1 Cat. No.: I420671 Molecular Weight: 377.41 EC Number: 694-694-8

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

A14196 | BRD-K69241845-001-01-0 | 3-Methoxy-17alpha-ethinylestradiol | GTPL8017 | C22H20FN3O2 | s7566 | IM12 | IM-12 | 1129669-05-1 | BCP10769 | DTXSID20649091 | SCHEMBL17378682 | FT-0730225 | HY-12292 | Q27078043 | AC-32946 | IM 12 | SW219497-1 | AS-5582

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

A14196 | BRD-K69241845-001-01-0 | 3-Methoxy-17alpha-ethinylestradiol | GTPL8017 | C22H20FN3O2 | s7566 | IM12 | IM-12 | 1129669-05-1 | BCP10769 | DTXSID20649091 | SCHEMBL17378682 | FT-0730225 | HY-12292 | Q27078043 | AC-32946 | IM 12 | SW219497-1 | AS-5582

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of glycogen synthase kinase 3 beta

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F
• IUPAC Name: 3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
• InChIKey: ZKJAZFUFPPSFCO-UHFFFAOYSA-N
• INCHI: 1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3
• Isomeric SMILES: CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F
• Molecular Weight: 377.41
• Reaxy-Rn: 19097379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19097379&ln=

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenethylamines Indoles Aralkylamines Fluorobenzenes Maleimides Substituted pyrroles Aryl fluorides N-substituted carboxylic acid imides Vinylogous amides Pyrrolines Dicarboximides Heteroaromatic compounds Enamines Azacyclic compounds Dialkylamines Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organofluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Indole - Indole or derivatives - Phenethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Maleimide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Substituted pyrrole - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Vinylogous amide - Pyrrole - Pyrroline - Secondary amine - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Enamine - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organohalogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 377.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 377.154 Da
• Monoisotopic Mass: 377.154 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 656.000
• 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