Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE
- DrugBank Accession Number
- DB08180
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE (DB08180)
- Weight
- Average: 453.4471
Monoisotopic: 453.204525567 - Chemical Formula
- C19H37NO7P2
- 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
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Not Available
- Mechanism of action
Target Actions Organism AFarnesyl pyrophosphate synthase inhibitorHumans UProtein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Not Available Humans UGeranylgeranyl transferase type-1 subunit beta 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Sesquiterpenoids
- Direct Parent
- Sesquiterpenoids
- Alternative Parents
- Organic pyrophosphates / Phosphoethanolamines / Monoalkyl phosphates / Trialkylamines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Farsesane sesquiterpenoid / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OEMBPHBKZPOPBN-NWLVNBMCSA-N
- InChI
- InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+
- IUPAC Name
- {[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxy}phosphonic acid
- SMILES
- CN(CCO[P@@](O)(=O)OP(O)(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
References
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 0.0198 mg/mL ALOGPS logP 2.83 ALOGPS logP 2.24 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 1.76 Chemaxon pKa (Strongest Basic) 9.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 116.53 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 119.5 m3·mol-1 Chemaxon Polarizability 48 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 - 0.9554 Blood Brain Barrier - 0.5509 Caco-2 permeable - 0.5727 P-glycoprotein substrate Substrate 0.739 P-glycoprotein inhibitor I Inhibitor 0.5212 P-glycoprotein inhibitor II Non-inhibitor 0.7213 Renal organic cation transporter Non-inhibitor 0.8336 CYP450 2C9 substrate Non-substrate 0.8178 CYP450 2D6 substrate Non-substrate 0.7925 CYP450 3A4 substrate Substrate 0.5656 CYP450 1A2 substrate Non-inhibitor 0.8064 CYP450 2C9 inhibitor Non-inhibitor 0.7746 CYP450 2D6 inhibitor Non-inhibitor 0.8641 CYP450 2C19 inhibitor Non-inhibitor 0.7511 CYP450 3A4 inhibitor Non-inhibitor 0.8832 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9634 Ames test Non AMES toxic 0.6606 Carcinogenicity Non-carcinogens 0.6554 Biodegradation Not ready biodegradable 0.6113 Rat acute toxicity 2.6813 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6634 hERG inhibition (predictor II) Non-inhibitor 0.7469
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004s-9835100000-37ac1da0bbd797efd67f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1009700000-33b923cd5954265f12be Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-ca43148c5be9dfa64a0d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-4303900000-234529dbb30167d1853a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0g30-0149000000-47ef6e5b05ea23050814 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-e688f87af59085f1e8e8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0932000000-4bc24830fd9a91936006 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]- 217.1698028 predictedDarkChem Lite v0.1.0 [M-H]- 187.26729 predictedDeepCCS 1.0 (2019) [M+H]+ 217.0309028 predictedDarkChem Lite v0.1.0 [M+H]+ 189.66286 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.3472028 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.0634 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
- Essential subunit of both the farnesyltransferase and the geranylgeranyltransferase complex. Contributes to the transfer of a farnesyl or geranylgeranyl moiety from farnesyl or geranylgeranyl diphosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. May positively regulate neuromuscular junction development downstream of MUSK via its function in RAC1 prenylation and activation
- Specific Function
- Alpha-tubulin binding
- Gene Name
- FNTA
- Uniprot ID
- P49354
- Uniprot Name
- Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha
- Molecular Weight
- 44408.32 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the transfer of a geranyl-geranyl moiety from geranyl-geranyl pyrophosphate to a cysteine at the fourth position from the C-terminus of proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. Known substrates include RAC1, RAC2, RAP1A and RAP1B
- Specific Function
- Caax-protein geranylgeranyltransferase activity
- Gene Name
- PGGT1B
- Uniprot ID
- P53609
- Uniprot Name
- Geranylgeranyl transferase type-1 subunit beta
- Molecular Weight
- 42367.81 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 21:29 / Updated at August 26, 2024 19:22