Carboxyethyllumazine
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Carboxyethyllumazine
- DrugBank Accession Number
- DB03883
- 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
- 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
- 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 / Azacyclic compounds / Polyols / Carboxylic acids show 7 more
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocarboxylic acid or derivatives show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 29161-67-9
- InChI Key
- PTYCEIBBGGLADD-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/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1
- IUPAC Name
- 3-{2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,7,8-hexahydropteridin-6-yl}propanoic acid
- SMILES
- [H]N1C(=O)N([H])C2=C(N=C(CCC(O)=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
- 185679
- PubChem Substance
- 46505607
- ChemSpider
- 161416
- ZINC
- ZINC000012504250
- PDBe Ligand
- CRM
- PDB Entries
- 1kyx / 1kzl / 2a57
Clinical Trials
- Clinical Trials
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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 3.35 mg/mL ALOGPS logP -2.2 ALOGPS logP -4 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 3.73 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 209.09 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 94.32 m3·mol-1 Chemaxon Polarizability 35.39 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 + 0.51 Blood Brain Barrier - 0.9067 Caco-2 permeable - 0.7927 P-glycoprotein substrate Substrate 0.7349 P-glycoprotein inhibitor I Non-inhibitor 0.901 P-glycoprotein inhibitor II Non-inhibitor 0.9678 Renal organic cation transporter Non-inhibitor 0.8426 CYP450 2C9 substrate Non-substrate 0.7452 CYP450 2D6 substrate Non-substrate 0.8437 CYP450 3A4 substrate Non-substrate 0.5759 CYP450 1A2 substrate Non-inhibitor 0.508 CYP450 2C9 inhibitor Non-inhibitor 0.8287 CYP450 2D6 inhibitor Non-inhibitor 0.9297 CYP450 2C19 inhibitor Non-inhibitor 0.706 CYP450 3A4 inhibitor Non-inhibitor 0.8172 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8494 Ames test Non AMES toxic 0.7412 Carcinogenicity Non-carcinogens 0.8943 Biodegradation Not ready biodegradable 0.692 Rat acute toxicity 1.9685 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9086 hERG inhibition (predictor II) Non-inhibitor 0.5222
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-0009000000-e7d2ac7d8380852ffa27 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00mn-1094000000-2c59c7a5208566e03cb8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gdr-1029000000-10fd9c57e162b9c13ce4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0kmi-4090000000-e45a7c3541c7994f1e1f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0629-0192000000-d1f4b2213abbf34d04fd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2091000000-e7bc8c0f23f097147aba 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]- 197.5228009 predictedDarkChem Lite v0.1.0 [M-H]- 173.21957 predictedDeepCCS 1.0 (2019) [M+H]+ 196.9368009 predictedDarkChem Lite v0.1.0 [M+H]+ 175.61514 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.8648009 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.52766 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52