1-[5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophen-2-yl]ethen-1-amine - Moligand™ , Inhibitor of polo like kinase 1, CAS No.D609074, Inhibitor of polo like kinase 1

CAS: D609074 Cat. No.: D609074 PubChem CID: 91827384

GRADE & PURITY Moligand™

Synonyms

compound 2

Storage

Room temperature

Specifications

Synonyms

compound 2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of polo like kinase 1

Names and Identifiers

• Canonical Smiles: COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=C)N)OCc1ccccc1C(F)(F)F
• IUPAC Name: 1-[5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophen-2-yl]ethen-1-amine
• InChIKey: SYQIMXCJFHFKLG-UHFFFAOYSA-N
• INCHI: 1S/C23H20F3N3O3S/c1-13(27)22-20(32-11-14-6-4-5-7-15(14)23(24,25)26)10-21(33-22)29-12-28-16-8-18(30-2)19(31-3)9-17(16)29/h4-10,12H,1,11,27H2,2-3H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=C)N)OCC4=CC=CC=C4C(F)(F)F)OC
• PubChem CID: 91827384

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzimidazoles Anisoles 2,3,5-trisubstituted thiophenes Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Enamines Azacyclic compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Benzimidazole - Anisole - 2,3,5-trisubstituted thiophene - Phenol ether - Alkyl aryl ether - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Thiophene - Azacycle - Enamine - Ether - Organoheterocyclic compound - Primary amine - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (1 Activities)

Discover Target: PLK1

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