GSK-1838705A - Moligand™ , Inhibitor of ALK receptor tyrosine kinase;Inhibitor of Insulin-like growth factor I receptor;Inhibitor of Insulin receptor;Inhibitor of ribosomal protein S6 kinase A1, CAS No.1186659-59-5, Inhibitor of ALK receptor tyrosine kinase;Inhibitor of Insulin-like growth factor I receptor;Inhibitor of Insulin receptor;Inhibitor of ribosomal protein S6 kinase A1

CAS: 1186659-59-5 Cat. No.: G610695 Molecular Weight: 530.55 PubChem CID: 25113169

GRADE & PURITY Moligand™

Synonyms

GS2 | UNII-W6545R69M8 | Q27460883 | no finder | W6545R69M8 | 1186659-59-5 | 2-[(2-{[1-(N,N-Dimethylglycyl)-5-Methoxy-1h-Indol-6-Yl]amino}-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-6-Fluoro-N-Methylbenzamide | Benzamide, 2-((2-((1-(2-(dimethylamino)acetyl)-5-

Storage

Room temperature

Specifications

Synonyms

GS2 | UNII-W6545R69M8 | Q27460883 | no finder | W6545R69M8 | 1186659-59-5 | 2-[(2-{[1-(N, N-Dimethylglycyl)-5-Methoxy-1h-Indol-6-Yl]amino}-7h-Pyrrolo[2, 3-D]pyrimidin-4-Yl)amino]-6-Fluoro-N-Methylbenzamide | Benzamide, 2-((2-((1-(2-(dimethylamino)acetyl)-5-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of ALK receptor tyrosine kinase;Inhibitor of Insulin-like growth factor I receptor;Inhibitor of Insulin receptor;Inhibitor of ribosomal protein S6 kinase A1

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5C=CN(C5=C4)C(=O)CN(C)C)OC
• IUPAC Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
• InChIKey: DESOLSKAHZZIGK-UHFFFAOYSA-N
• INCHI: 1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
• Isomeric SMILES: CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5C=CN(C5=C4)C(=O)CN(C)C)OC
• PubChem CID: 25113169
• Molecular Weight: 530.55

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: 2-halobenzoic acids and derivatives Benzamides Pyrrolo[2,3-d]pyrimidines Methoxyanilines Indoles Anisoles Benzoyl derivatives Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Substituted pyrroles Aryl fluorides Imidolactams Vinylogous amides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Indole or derivatives - Indole - Phenol ether - Anisole - Aniline or substituted anilines - Benzoyl - Aminopyrimidine - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Organoheterocyclic compound - Azacycle - Ether - Organonitrogen compound - Amine - Organofluoride - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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)

IGF1R Tclin Insulin-like growth factor 1 receptor (2 Activities)

Discover Target: IGF1R

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

RPS6KA1 Tchem Ribosomal protein S6 kinase alpha-1 (1 Activities)

Discover Target: RPS6KA1

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

ALK Tclin ALK tyrosine kinase receptor (1 Activities)

Discover Target: ALK

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

INSR Tclin Insulin receptor (1 Activities)

Discover Target: INSR

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