NE21650 - Moligand™ , Inhibitor of farnesyl diphosphate synthase;Inhibitor of isopentenyl-diphosphate δ;-isomerase 1, CAS No.427899-21-6, Inhibitor of farnesyl diphosphate synthase;Inhibitor of isopentenyl-diphosphate δ;-isomerase 1

CAS: 427899-21-6 Cat. No.: N612204 PubChem CID: 9994754

GRADE & PURITY Moligand™

Synonyms

UNII-78XZC39FR5 | Phosphonic acid, (2-(2-aminophenyl)-1-hydroxyethylidene)bis- | hydrogen [2-(2-azaniumylphenyl)-1-hydroxy-1-phosphonatoethyl]phosphonate | p,p'-(2-(2-Aminophenyl)-1-hydroxyethylidene)bis(phosphonic acid) | BDBM50173792 | [2-(2-Amino-pheny

Storage

Room temperature

Specifications

Sinónimos

UNII-78XZC39FR5 | Phosphonic acid, (2-(2-aminophenyl)-1-hydroxyethylidene)bis- | hydrogen [2-(2-azaniumylphenyl)-1-hydroxy-1-phosphonatoethyl]phosphonate | p, p'-(2-(2-Aminophenyl)-1-hydroxyethylidene)bis(phosphonic acid) | BDBM50173792 | [2-(2-Amino-pheny

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of farnesyl diphosphate synthase;Inhibitor of isopentenyl-diphosphate δ;-isomerase 1

Nombres e identificadores

• Sonrisas canónicas: Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
• IUPAC Name: [2-(2-aminophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
• InChIKey: VJXYJONFUZXZJZ-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)
• Isómeros SMILES: C1=CC=C(C(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O)N
• PubChem CID: 9994754

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Aniline and substituted anilines Organic phosphonic acids Primary amines Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphosphonate - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Organophosphonic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

FDPS Tclin Farnesyl pyrophosphate synthase (8 Activities)

Discover Target: FDPS

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

IDI1 Tchem Isopentenyl-diphosphate Delta-isomerase 1 (1 Activities)

Discover Target: IDI1

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

FDPS Tclin Farnesyl diphosphate synthase (1240 Activities)

Discover Target: FDPS

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

MCF7 (126967 Activities)

Explore this target

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

NCI-H460 (60772 Activities)

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

SF-268 (49410 Activities)

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

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Dictyostelium discoideum (81 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 297.140 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 297.017 Da
• Monoisotopic Mass: 297.017 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 367.000
• 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