[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate
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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
- Weight
- Average: 302.546
Monoisotopic: 301.962436761 - Chemical Formula
- C6H9ClN2O6P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U1-deoxy-D-xylulose 5-phosphate reductoisomerase Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1t1s
Clinical Trials
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
Property Value Source Water Solubility 6.05 mg/mL ALOGPS logP 0.06 ALOGPS logP -2 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 0.87 Chemaxon pKa (Strongest Basic) 4.49 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 139.98 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.67 m3·mol-1 Chemaxon Polarizability 22.89 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9801 Blood Brain Barrier + 0.8411 Caco-2 permeable - 0.5863 P-glycoprotein substrate Non-substrate 0.7319 P-glycoprotein inhibitor I Non-inhibitor 0.9734 P-glycoprotein inhibitor II Non-inhibitor 0.9957 Renal organic cation transporter Non-inhibitor 0.9584 CYP450 2C9 substrate Non-substrate 0.7697 CYP450 2D6 substrate Non-substrate 0.8222 CYP450 3A4 substrate Non-substrate 0.7299 CYP450 1A2 substrate Non-inhibitor 0.6319 CYP450 2C9 inhibitor Non-inhibitor 0.8665 CYP450 2D6 inhibitor Non-inhibitor 0.8734 CYP450 2C19 inhibitor Non-inhibitor 0.7469 CYP450 3A4 inhibitor Non-inhibitor 0.7995 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9531 Ames test Non AMES toxic 0.7411 Carcinogenicity Non-carcinogens 0.7766 Biodegradation Not ready biodegradable 0.9831 Rat acute toxicity 2.4742 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.818 hERG inhibition (predictor II) Non-inhibitor 0.9261
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fw9-5493000000-283169ede9ba7bcda22f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0019000000-3af54803392d5527b36f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-5009000000-da89bac0feb0141ed8b7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0019000000-0a1ae7ad89b396368f03 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0imi-9004000000-53c9e1cc9a24e0e12980 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0il0-5090000000-bc3ee8900698c376fa85 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-0900000000-90477006cdf7f3e352dd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.73466 predictedDeepCCS 1.0 (2019) [M+H]+ 141.04897 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.9572 predictedDeepCCS 1.0 (2019)
Targets
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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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52