[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate

Identification

Generic Name
[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate
DrugBank Accession Number
DB03649
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 302.546
Monoisotopic: 301.962436761
Chemical Formula
C6H9ClN2O6P2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U1-deoxy-D-xylulose 5-phosphate reductoisomeraseNot AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Medicalerrors
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Bisphosphonates
Direct Parent
Bisphosphonates
Alternative Parents
Secondary alkylarylamines / Pyridines and derivatives / Imidolactams / Aryl chlorides / Organic phosphonic acids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organophosphorus compounds / Organochlorides
show 2 more
Substituents
Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Bisphosphonate / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UIQ69AB4DJ
CAS number
Not Available
InChI Key
BNMYZGAZFGNKTH-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
IUPAC Name
{[(5-chloropyridin-2-yl)amino](phosphono)methyl}phosphonic acid
SMILES
OP(O)(=O)C(NC1=CC=C(Cl)C=N1)P(O)(O)=O

References

General References
Not Available
PubChem Compound
405389
PubChem Substance
46509189
ChemSpider
358923
BindingDB
50115109
ChEMBL
CHEMBL54714
PDBe Ligand
CBQ
PDB Entries
1t1s

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.05 mg/mLALOGPS
logP0.06ALOGPS
logP-2ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.87ChemAxon
pKa (Strongest Basic)4.49ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area139.98 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.67 m3·mol-1ChemAxon
Polarizability22.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9801
Blood Brain Barrier+0.8411
Caco-2 permeable-0.5863
P-glycoprotein substrateNon-substrate0.7319
P-glycoprotein inhibitor INon-inhibitor0.9734
P-glycoprotein inhibitor IINon-inhibitor0.9957
Renal organic cation transporterNon-inhibitor0.9584
CYP450 2C9 substrateNon-substrate0.7697
CYP450 2D6 substrateNon-substrate0.8222
CYP450 3A4 substrateNon-substrate0.7299
CYP450 1A2 substrateNon-inhibitor0.6319
CYP450 2C9 inhibitorNon-inhibitor0.8665
CYP450 2D6 inhibitorNon-inhibitor0.8734
CYP450 2C19 inhibitorNon-inhibitor0.7469
CYP450 3A4 inhibitorNon-inhibitor0.7995
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9531
Ames testNon AMES toxic0.7411
CarcinogenicityNon-carcinogens0.7766
BiodegradationNot ready biodegradable0.9831
Rat acute toxicity2.4742 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.818
hERG inhibition (predictor II)Non-inhibitor0.9261
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Nadph binding
Specific Function
Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP).
Gene Name
dxr
Uniprot ID
P45568
Uniprot Name
1-deoxy-D-xylulose 5-phosphate reductoisomerase
Molecular Weight
43387.575 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52