3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid
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Identification
- Generic Name
- 3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid
- DrugBank Accession Number
- DB04262
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 386.3141
Monoisotopic: 386.107378194 - Chemical Formula
- C14H18N4O9
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZUXCIPRCLKZSHS-PJKMHFRUSA-N
- InChI
- InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24,26H,1-4H2,(H,22,23)(H,17,25,27)/t6-,7+,10-/m0/s1
- IUPAC Name
- 3-{4,7-dihydroxy-2-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,8-dihydropteridin-6-yl}propanoic acid
- SMILES
- [H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CN1C(O)=C(CCC(O)=O)N=C2C(O)=NC(=O)N=C12
References
- General References
- Not Available
- External Links
- PubChem Substance
- 46504562
- ChemSpider
- 16744181
- ZINC
- ZINC000103555562
- PDBe Ligand
- RLP
- PDB Entries
- 1nqx
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 0.749 mg/mL ALOGPS logP -1.7 ALOGPS logP -2.8 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 3.57 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 216.07 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 95.57 m3·mol-1 Chemaxon Polarizability 35.27 Å3 Chemaxon Number of Rings 2 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 + 0.6634 Blood Brain Barrier - 0.9299 Caco-2 permeable - 0.7777 P-glycoprotein substrate Substrate 0.7055 P-glycoprotein inhibitor I Non-inhibitor 0.8847 P-glycoprotein inhibitor II Non-inhibitor 0.9522 Renal organic cation transporter Non-inhibitor 0.8485 CYP450 2C9 substrate Non-substrate 0.7948 CYP450 2D6 substrate Non-substrate 0.8499 CYP450 3A4 substrate Non-substrate 0.5647 CYP450 1A2 substrate Inhibitor 0.5231 CYP450 2C9 inhibitor Non-inhibitor 0.8155 CYP450 2D6 inhibitor Non-inhibitor 0.9306 CYP450 2C19 inhibitor Non-inhibitor 0.6946 CYP450 3A4 inhibitor Non-inhibitor 0.8055 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8471 Ames test Non AMES toxic 0.7733 Carcinogenicity Non-carcinogens 0.896 Biodegradation Not ready biodegradable 0.7347 Rat acute toxicity 1.8453 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8777 hERG inhibition (predictor II) Inhibitor 0.51
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0019000000-3a28a082adaf28a30fe9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00n1-1089000000-d891c1a42e6d4031c721 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uy0-1019000000-280c7f13c2d4e3507655 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-2190000000-551868acdf9c4fe2c551 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-0391000000-bb74f1d9750d1020a97c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pdl-2291000000-b54a6e856ebe36a0689d 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]- 173.39967 predictedDeepCCS 1.0 (2019) [M+H]+ 175.75896 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.6715 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