1-allyl-2-[3-(isopropylamino)propoxy]-9H-xanthen-9-one - Moligand™ , Inhibitor of squalene synthase , CAS No.204061-69-8, Inhibitor of squalene synthase

CAS: 204061-69-8 Cat. No.: A607082 PubChem CID: 56947004

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of squalene synthase

Names and Identifiers

• Canonical Smiles: C=CCc1c(OCCCNC(C)C)ccc2c1c(=O)c1c(o2)cccc1
• IUPAC Name: 1-(prop-2-en-1-yl)-2-{3-[(propan-2-yl)amino]propoxy}-9H-xanthen-9-one
• InChIKey: NZEPLPVSYIYMMM-UHFFFAOYSA-N
• INCHI: 1S/C22H25NO3/c1-4-8-16-18(25-14-7-13-23-15(2)3)11-12-20-21(16)22(24)17-9-5-6-10-19(17)26-20/h4-6,9-12,15,23H,1,7-8,13-14H2,2-3H3
• Isomeric SMILES: CC(C)NCCCOC1=C(C2=C(C=C1)OC3=CC=CC=C3C2=O)CC=C
• PubChem CID: 56947004

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Chromones Phenol ethers Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Dialkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthone - Chromone - Phenol ether - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Secondary amine - Ether - Secondary aliphatic amine - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• 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)

FDFT1 Tchem Squalene synthase (2 Activities)

Discover Target: FDFT1

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