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

COA COA
In stock
Item Number
N612204
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N612204-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$300.90
N612204-25mg
25mg
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Production requires sourcing of materials. We appreciate your patience and understanding.
$941.90
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farnesyl diphosphate synthase Inhibitor (21) isopentenyl-diphosphate δ-isomerase 1 Inhibitor (1)

Basic Description

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
Specifications & Purity Moligand™
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Inhibitor of farnesyl diphosphate synthase;Inhibitor of isopentenyl-diphosphate δ;-isomerase 1

Taxonomic Classification

Taxonomy Tree

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 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
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

Associated Targets(Human)

FDPS Tclin Farnesyl pyrophosphate synthase (8 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
IDI1 Tchem Isopentenyl-diphosphate Delta-isomerase 1 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
FDPS Tclin Farnesyl diphosphate synthase (1240 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MCF7 (126967 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H460 (60772 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SF-268 (49410 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Dictyostelium discoideum (81 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name [2-(2-aminophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
INCHI 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)
InChIKey VJXYJONFUZXZJZ-UHFFFAOYSA-N
Smiles Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES C1=CC=C(C(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O)N
PubChem CID 9994754

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 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

Solution Calculators

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