2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid
Identification
- Generic Name
- 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid
- DrugBank Accession Number
- DB02328
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid (DB02328)
- Weight
- Average: 424.2369
Monoisotopic: 424.04366783 - Chemical Formula
- C13H18N2O10P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCystathionine gamma-lyase 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
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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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyridoxamine 5'-phosphates. These are heterocyclic aromatic compounds containing a pyridoxamine that carries a phosphate group at the 5'-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridoxamines
- Direct Parent
- Pyridoxamine 5'-phosphates
- Alternative Parents
- Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Secondary ketimines / Organic phosphonic acids / Heteroaromatic compounds / Azomethines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids show 6 more
- Substituents
- Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Azomethine / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VKWJKURKEYQKKW-ZCOJICPHSA-N
- InChI
- InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11+
- IUPAC Name
- (2E,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid
- SMILES
- [H]\C(CP(O)(O)=O)=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
- 5288538
- PubChem Substance
- 46505752
- ChemSpider
- 21395577
- ZINC
- ZINC000103544596
- PDBe Ligand
- HEN
- PDB Entries
- 1i41
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 1.52 mg/mL ALOGPS logP -0.6 ALOGPS logP -3.3 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.6 Chemaxon pKa (Strongest Basic) 5.57 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 207.07 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 92.8 m3·mol-1 Chemaxon Polarizability 35.81 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9647 Blood Brain Barrier - 0.6031 Caco-2 permeable - 0.6544 P-glycoprotein substrate Substrate 0.666 P-glycoprotein inhibitor I Non-inhibitor 0.708 P-glycoprotein inhibitor II Non-inhibitor 0.8761 Renal organic cation transporter Non-inhibitor 0.8154 CYP450 2C9 substrate Non-substrate 0.6516 CYP450 2D6 substrate Non-substrate 0.802 CYP450 3A4 substrate Non-substrate 0.5534 CYP450 1A2 substrate Non-inhibitor 0.7783 CYP450 2C9 inhibitor Non-inhibitor 0.8278 CYP450 2D6 inhibitor Non-inhibitor 0.8658 CYP450 2C19 inhibitor Non-inhibitor 0.7552 CYP450 3A4 inhibitor Non-inhibitor 0.8966 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.914 Ames test Non AMES toxic 0.6527 Carcinogenicity Non-carcinogens 0.8592 Biodegradation Not ready biodegradable 0.9892 Rat acute toxicity 2.3335 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8543 hERG inhibition (predictor II) Non-inhibitor 0.7189
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0012900000-42e9953dfb22bfe2bb09 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-c2a70f866f6a298285d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f6780cb963b4a09ebe50 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a7j-0249800000-286377ad2e672fc6a195 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ef56e3722471e845c921 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-0900000000-5d8a29142d1995b544ec 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]- 193.13728 predictedDeepCCS 1.0 (2019) [M+H]+ 195.53285 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.44536 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the last step in the trans-sulfuration pathway from methionine to cysteine. Has broad substrate specificity. Converts cystathionine to cysteine, ammonia and 2-oxobutanoate. Converts two c...
- Gene Name
- CTH
- Uniprot ID
- P32929
- Uniprot Name
- Cystathionine gamma-lyase
- Molecular Weight
- 44507.64 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:15