NE58062 - Moligand™ , Inhibitor of farnesyl diphosphate synthase, CAS No.117591-73-8, Inhibitor of farnesyl diphosphate synthase

CAS: 117591-73-8 Cat. No.: N612209 PubChem CID: 15230201

GRADE & PURITY Moligand™

Synonyms

NE 58062

Storage

Room temperature

Specifications

Synonyms

NE 58062

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of farnesyl diphosphate synthase

Names and Identifiers

• Canonical Smiles: CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O
• IUPAC Name: {[(3-methyl-3,4,5,6-tetrahydropyridin-2-yl)amino](phosphono)methyl}phosphonic acid
• InChIKey: XUCBNFJYKWKAMN-UHFFFAOYSA-N
• INCHI: 1S/C7H16N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
• Isomeric SMILES: CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O
• PubChem CID: 15230201

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Tetrahydropyridines Imidolactams Organic phosphonic acids Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Bisphosphonate - Tetrahydropyridine - Hydropyridine - Imidolactam - Organophosphonic acid - Amidine - Carboxylic acid amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organoheterocyclic compound - Organophosphorus compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
• 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)

FDPS Tclin Farnesyl pyrophosphate synthase (8 Activities)

Discover Target: FDPS

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