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BPH-252 , CAS No.B608188, Inhibitor of geranylgeranyl diphosphate synthase
Basic Description
Synonyms
BPH 252;BPH252
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of geranylgeranyl diphosphate synthase
Taxonomic Classification
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
Organic phosphonic acids Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Bisphosphonate - Organophosphonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aliphatic acyclic 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.
Associated Targets(Human)
Associated Targets(non-human)
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
(1-hydroxy-1-phosphonodecyl)phosphonic acid
INCHI
InChI=1S/C10H24O7P2/c1-2-3-4-5-6-7-8-9-10(11,18(12,13)14)19(15,16)17/h11H,2-9H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKey
NSCPCMXKWUFFNL-UHFFFAOYSA-N
Smiles
CCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES
CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
PubChem CID
5276503
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
318.240 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
10
Exact Mass
318.1 Da
Monoisotopic Mass
318.1 Da
Topological Polar Surface Area
135.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
324.000
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
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