6,7-dioxo-5H-8-ribitylaminolumazine
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Identification
- Generic Name
- 6,7-dioxo-5H-8-ribitylaminolumazine
- DrugBank Accession Number
- DB02214
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 330.2509
Monoisotopic: 330.081163444 - Chemical Formula
- C11H14N4O8
- 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 Aquifex aeolicus (strain VF5) - 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 pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Pteridines and derivatives
- Alternative Parents
- Pyrimidones / Pyrazines / Vinylogous amides / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Polyols / Azacyclic compounds / Primary alcohols show 4 more
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MIBROOURCUHKMD-RPDRRWSUSA-N
- InChI
- InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1
- IUPAC Name
- 8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,5,6,7,8-octahydropteridine-2,4,6,7-tetrone
- SMILES
- [H]N1C(=O)N([H])C2=C(N([H])C(=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447426
- PubChem Substance
- 46507403
- ChemSpider
- 394536
- ZINC
- ZINC000013543028
- PDBe Ligand
- RDL
- PDB Entries
- 1nqu / 2b99
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 16.4 mg/mL ALOGPS logP -2 ALOGPS logP -4.8 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 6.92 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 188.53 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 79.65 m3·mol-1 Chemaxon Polarizability 28.89 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 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 + 0.8136 Blood Brain Barrier - 0.6111 Caco-2 permeable - 0.7559 P-glycoprotein substrate Substrate 0.7002 P-glycoprotein inhibitor I Non-inhibitor 0.8904 P-glycoprotein inhibitor II Non-inhibitor 0.9498 Renal organic cation transporter Non-inhibitor 0.9016 CYP450 2C9 substrate Non-substrate 0.7581 CYP450 2D6 substrate Non-substrate 0.8337 CYP450 3A4 substrate Non-substrate 0.6129 CYP450 1A2 substrate Inhibitor 0.714 CYP450 2C9 inhibitor Non-inhibitor 0.8911 CYP450 2D6 inhibitor Non-inhibitor 0.9441 CYP450 2C19 inhibitor Non-inhibitor 0.5415 CYP450 3A4 inhibitor Non-inhibitor 0.8785 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9278 Ames test Non AMES toxic 0.7519 Carcinogenicity Non-carcinogens 0.8477 Biodegradation Not ready biodegradable 0.8988 Rat acute toxicity 1.8266 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9457 hERG inhibition (predictor II) Non-inhibitor 0.6097
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-9173000000-eb0e9b3fe815def0def7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-966e1c0d91d3cc981ded Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0201-0297000000-a824dde551b6cef721de Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01wb-3092000000-9543071870d415da810a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0kmi-7090000000-1fdd55448d00188a00fb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-0390000000-37e542140a653cae182e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pi3-4980000000-3263181f53c47f1e64b3 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]- 162.63145 predictedDeepCCS 1.0 (2019) [M+H]+ 165.02702 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.93956 predictedDeepCCS 1.0 (2019)
Targets
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1. Details6,7-dimethyl-8-ribityllumazine synthase
- Kind
- Protein
- Organism
- Aquifex aeolicus (strain VF5)
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific 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 biosynth...
- Gene Name
- ribH
- Uniprot ID
- O66529
- Uniprot Name
- 6,7-dimethyl-8-ribityllumazine synthase
- Molecular Weight
- 16705.035 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52