Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
- DrugBank Accession Number
- DB06830
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) (DB06830)
- Weight
- Average: 276.1611
Monoisotopic: 276.052775954 - Chemical Formula
- C7H18O7P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism AFarnesyl pyrophosphate synthase inhibitorHumans UGeranylgeranyl pyrophosphate synthase Not Available Humans - 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
- Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Bisphosphonate / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IJEGNOYPWRBKAE-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
- IUPAC Name
- (1-hydroxy-1-phosphonoheptyl)phosphonic acid
- SMILES
- CCCCCCC(O)(P(O)(O)=O)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5276520
- PubChem Substance
- 99443301
- ChemSpider
- 4440481
- BindingDB
- 25298
- ChEMBL
- CHEMBL55264
- ZINC
- ZINC000024951879
- PDBe Ligand
- 028
- PDB Entries
- 2z50
Clinical Trials
- Clinical Trials
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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 11.0 mg/mL ALOGPS logP 0.15 ALOGPS logP -0.035 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 0.69 Chemaxon pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 135.29 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 57.59 m3·mol-1 Chemaxon Polarizability 23.75 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8386 Blood Brain Barrier + 0.8165 Caco-2 permeable - 0.6504 P-glycoprotein substrate Substrate 0.534 P-glycoprotein inhibitor I Non-inhibitor 0.9211 P-glycoprotein inhibitor II Non-inhibitor 0.9793 Renal organic cation transporter Non-inhibitor 0.9671 CYP450 2C9 substrate Non-substrate 0.7798 CYP450 2D6 substrate Non-substrate 0.8213 CYP450 3A4 substrate Non-substrate 0.6175 CYP450 1A2 substrate Non-inhibitor 0.7815 CYP450 2C9 inhibitor Non-inhibitor 0.8441 CYP450 2D6 inhibitor Non-inhibitor 0.8902 CYP450 2C19 inhibitor Non-inhibitor 0.8286 CYP450 3A4 inhibitor Non-inhibitor 0.9207 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9787 Ames test Non AMES toxic 0.8131 Carcinogenicity Non-carcinogens 0.6904 Biodegradation Not ready biodegradable 0.6265 Rat acute toxicity 1.8424 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8688 hERG inhibition (predictor II) Non-inhibitor 0.7866
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0036-9120000000-23adbcc4b3b4161ba45a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1190000000-9afc917f3e0b64e24129 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-39eb84aa0f2e57d496d4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0190000000-5c5345ac0e730bdec4e3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01si-9040000000-900b1360a713425a7a5a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-90f4ff98ce5abb743e0a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9040000000-317ab8008a6593a666e5 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]- 149.72202 predictedDeepCCS 1.0 (2019) [M+H]+ 152.9821 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.24556 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Key enzyme in isoprenoid biosynthesis which catalyzes the formation of farnesyl diphosphate (FPP), a precursor for several classes of essential metabolites including sterols, dolichols, carotenoids, and ubiquinones. FPP also serves as substrate for protein farnesylation and geranylgeranylation. Catalyzes the sequential condensation of isopentenyl pyrophosphate with the allylic pyrophosphates, dimethylallyl pyrophosphate, and then with the resultant geranylpyrophosphate to the ultimate product farnesyl pyrophosphate
- Specific Function
- dimethylallyltranstransferase activity
- Gene Name
- FDPS
- Uniprot ID
- P14324
- Uniprot Name
- Farnesyl pyrophosphate synthase
- Molecular Weight
- 48275.03 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins
- Specific Function
- dimethylallyltranstransferase activity
- Gene Name
- GGPS1
- Uniprot ID
- O95749
- Uniprot Name
- Geranylgeranyl pyrophosphate synthase
- Molecular Weight
- 34870.625 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:16 / Updated at August 26, 2024 19:22