4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
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Identification
- Generic Name
- 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
- DrugBank Accession Number
- DB08016
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 298.617
Monoisotopic: 298.012150345 - Chemical Formula
- C8H12ClN2O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U6,7-dimethyl-8-ribityllumazine synthase Not Available Mycobacterium tuberculosis - 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 halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Halopyrimidines
- Alternative Parents
- Monoalkyl phosphates / Pyrimidones / Aryl chlorides / Hydropyrimidines / Vinylogous halides / Heteroaromatic compounds / Vinylogous amides / Lactams / Ureas / Azacyclic compounds show 6 more
- Substituents
- Alkyl phosphate / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organochlorine compound, pyrimidone, monoalkyl phosphate (CHEBI:47505)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DAUATIBSDSXXHA-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
- IUPAC Name
- [4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butoxy]phosphonic acid
- SMILES
- OP(O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11987823
- PubChem Substance
- 99444487
- ChemSpider
- 10160296
- ChEMBL
- CHEMBL500082
- ZINC
- ZINC000040976115
- PDBe Ligand
- JCL
- PDB Entries
- 2c97
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 1.39 mg/mL ALOGPS logP -0.58 ALOGPS logP -0.017 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) -5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.96 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 71.78 m3·mol-1 Chemaxon Polarizability 25.21 Å3 Chemaxon Number of Rings 1 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 - 0.9564 Blood Brain Barrier + 0.7647 Caco-2 permeable - 0.6606 P-glycoprotein substrate Non-substrate 0.6575 P-glycoprotein inhibitor I Non-inhibitor 0.9012 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9011 CYP450 2C9 substrate Non-substrate 0.6808 CYP450 2D6 substrate Non-substrate 0.8218 CYP450 3A4 substrate Non-substrate 0.5671 CYP450 1A2 substrate Non-inhibitor 0.7172 CYP450 2C9 inhibitor Non-inhibitor 0.8189 CYP450 2D6 inhibitor Non-inhibitor 0.8857 CYP450 2C19 inhibitor Non-inhibitor 0.733 CYP450 3A4 inhibitor Non-inhibitor 0.9196 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.894 Ames test Non AMES toxic 0.6632 Carcinogenicity Non-carcinogens 0.8936 Biodegradation Not ready biodegradable 0.9185 Rat acute toxicity 2.4768 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9044 hERG inhibition (predictor II) Non-inhibitor 0.8113
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9610000000-d72acaa22bc0340b37f2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-ed7cb4929c329e49d7bb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-9150000000-a8b3f7c70f14b7ce4c47 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxs-0190000000-5ce7ac4a2b71003fd2aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-cd4c4db5d3afafa2eef2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9000000000-d2c6d045ac43a123afd1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ktb-2930000000-1b55936a4d30a20122da 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]- 144.47629 predictedDeepCCS 1.0 (2019) [M+H]+ 146.84514 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.30325 predictedDeepCCS 1.0 (2019)
Targets
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1. Details6,7-dimethyl-8-ribityllumazine synthase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the formation of 6,7-dimethyl-8-ribityllumazine by condensation of 5-amino-6-(D-ribitylamino)uracil with 3,4-dihydroxy-2-butanone 4-phosphate. This is the penultimate step in the biosynthesis of riboflavin.
- Specific Function
- 6,7-dimethyl-8-ribityllumazine synthase activity
- Gene Name
- ribH
- Uniprot ID
- P9WHE9
- Uniprot Name
- 6,7-dimethyl-8-ribityllumazine synthase
- Molecular Weight
- 16370.415 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 21:27 / Updated at June 12, 2020 16:52