4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid
Identification
- Generic Name
- 4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid
- DrugBank Accession Number
- DB03287
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid (DB03287)
- Weight
- Average: 389.2977
Monoisotopic: 389.098801143 - Chemical Formula
- C14H20N3O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Not Available
- 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
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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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OBCQKAZQAHYUOZ-CALQLVRRSA-N
- InChI
- InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+
- IUPAC Name
- (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
- SMILES
- [H]\C(OCCN)=C(\[H])/C(=N\CC1=C(COP(O)(O)=O)C=NC(C)=C1O)/C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704238
- PubChem Substance
- 46504501
- ChemSpider
- 26328631
- ZINC
- ZINC000098209316
- PDBe Ligand
- PPG
- PDB Entries
- 1c7o / 1cl2 / 1m7y / 7dlw / 7dly
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 0.378 mg/mL ALOGPS logP -1.8 ALOGPS logP -4.4 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 184.79 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 90.99 m3·mol-1 Chemaxon Polarizability 35.88 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 - 0.9728 Blood Brain Barrier - 0.9057 Caco-2 permeable - 0.6826 P-glycoprotein substrate Substrate 0.7541 P-glycoprotein inhibitor I Non-inhibitor 0.892 P-glycoprotein inhibitor II Non-inhibitor 0.9792 Renal organic cation transporter Non-inhibitor 0.8813 CYP450 2C9 substrate Non-substrate 0.729 CYP450 2D6 substrate Non-substrate 0.7861 CYP450 3A4 substrate Non-substrate 0.5643 CYP450 1A2 substrate Non-inhibitor 0.7519 CYP450 2C9 inhibitor Non-inhibitor 0.8353 CYP450 2D6 inhibitor Non-inhibitor 0.8736 CYP450 2C19 inhibitor Non-inhibitor 0.7553 CYP450 3A4 inhibitor Non-inhibitor 0.9126 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9467 Ames test Non AMES toxic 0.6609 Carcinogenicity Non-carcinogens 0.9218 Biodegradation Not ready biodegradable 0.845 Rat acute toxicity 2.2371 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6707 hERG inhibition (predictor II) Non-inhibitor 0.5644
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0019000000-b1213aadd59c9134d605 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9147000000-ba6e72091ffea5ea77ca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ae9-0269000000-1f7861501736f2c74118 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9023000000-53ad2fd1d73f10f54677 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-1910000000-bffc79d4ef9a5fb0655b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-22898dc0416ed787e961 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]- 194.95995 predictedDeepCCS 1.0 (2019) [M+H]+ 197.31796 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.54414 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52