Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Isopentyl Pyrophosphate
- DrugBank Accession Number
- DB02508
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Isopentyl Pyrophosphate (DB02508)
- Weight
- Average: 248.108
Monoisotopic: 248.021475826 - Chemical Formula
- C5H14O7P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AFarnesyl pyrophosphate synthase inhibitorHumans UPentaerythritol tetranitrate reductase Not Available Enterobacter cloacae UGeranyltranstransferase (Farnesyldiphosphate synthase) Not Available Shigella flexneri UFarnesyl diphosphate synthase 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 organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organic oxoanionic compounds
- Sub Class
- Organic pyrophosphates
- Direct Parent
- Organic pyrophosphates
- Alternative Parents
- Monoalkyl phosphates / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organooxygen compound / Phosphoric acid ester
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IPFXNYPSBSIFOB-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
- IUPAC Name
- {[hydroxy(3-methylbutoxy)phosphoryl]oxy}phosphonic acid
- SMILES
- CC(C)CCO[P@](O)(=O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448400
- PubChem Substance
- 46509078
- ChemSpider
- 395209
- ZINC
- ZINC000002579357
- PDBe Ligand
- IPR
- PDB Entries
- 1rqi / 2for / 2zrw / 3dyf / 4h5e / 5hxp / 5hxt / 6dbz / 6vjc / 6w7i … show 1 more
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 9.07 mg/mL ALOGPS logP 0.22 ALOGPS logP 0.55 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.29 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 48.43 m3·mol-1 Chemaxon Polarizability 19.88 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 - 0.8658 Blood Brain Barrier + 0.9393 Caco-2 permeable - 0.627 P-glycoprotein substrate Non-substrate 0.5983 P-glycoprotein inhibitor I Non-inhibitor 0.9169 P-glycoprotein inhibitor II Non-inhibitor 0.9757 Renal organic cation transporter Non-inhibitor 0.9259 CYP450 2C9 substrate Non-substrate 0.7604 CYP450 2D6 substrate Non-substrate 0.8297 CYP450 3A4 substrate Non-substrate 0.5437 CYP450 1A2 substrate Non-inhibitor 0.9004 CYP450 2C9 inhibitor Non-inhibitor 0.8561 CYP450 2D6 inhibitor Non-inhibitor 0.9164 CYP450 2C19 inhibitor Non-inhibitor 0.855 CYP450 3A4 inhibitor Non-inhibitor 0.9345 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9619 Ames test Non AMES toxic 0.7843 Carcinogenicity Non-carcinogens 0.6205 Biodegradation Not ready biodegradable 0.6288 Rat acute toxicity 1.9511 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.92 hERG inhibition (predictor II) Non-inhibitor 0.9139
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004j-9800000000-11b76549d6a9fe4e0c33 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0910000000-1469e6e1e926fce61095 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-0960000000-e9691c3e9469aa3fe2bb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-56d87593f6f7f26199e9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-b6dff0a92770af4ebbea Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-45435872982d2141380c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-a3ddbffe59a79724cf9e 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]- 136.28247 predictedDeepCCS 1.0 (2019) [M+H]+ 139.93077 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.54822 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 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]
- 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
- Enterobacter cloacae
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- FMN binding
- Gene Name
- onr
- Uniprot ID
- P71278
- Uniprot Name
- Pentaerythritol tetranitrate reductase
- Molecular Weight
- 39488.93 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]
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- geranyltranstransferase activity
- Gene Name
- ispA
- Uniprot ID
- A0A0H2UXE9
- Uniprot Name
- Geranyltranstransferase (Farnesyldiphosphate synthase)
- Molecular Weight
- 32142.24 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- dimethylallyltranstransferase activity
- Gene Name
- ispA
- Uniprot ID
- P22939
- Uniprot Name
- Farnesyl diphosphate synthase
- Molecular Weight
- 32159.22 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at August 26, 2024 19:22