Neopterin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Neopterin
- DrugBank Accession Number
- DB15050
- Background
Neopterin is under investigation in clinical trial NCT02974192 (Neopterin Effects on Ischemic Stroke).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 253.2147
Monoisotopic: 253.081103865 - Chemical Formula
- C9H11N5O4
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9PLD60N7SO
- CAS number
- 2009-64-5
- InChI Key
- BMQYVXCPAOLZOK-XINAWCOVSA-N
- InChI
- InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1
- IUPAC Name
- 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one
- SMILES
- NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1
References
- General References
- Not Available
- External Links
- ChemSpider
- 395518
- ZINC
- ZINC000012428336
- PDBe Ligand
- NEU
- Wikipedia
- Neopterin
- PDB Entries
- 2nm2 / 2o90 / 5f3m / 7kp2 / 7rkb
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.26 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.8 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 9.99 Chemaxon pKa (Strongest Basic) -0.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.95 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.11 m3·mol-1 Chemaxon Polarizability 23.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-69735a9d58b77080e567 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-0920000000-e48f14a5ff2e9036a31f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fr6-0890000000-9ff525c4a4d128ba099e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-1930000000-114cbcb09961a5704e0a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ba-0900000000-8157f7f4dae089a93d93 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-3910000000-67cbd0f2c2c07a5cc774 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]- 162.9295298 predictedDarkChem Lite v0.1.0 [M-H]- 154.40903 predictedDeepCCS 1.0 (2019) [M+H]+ 161.9675298 predictedDarkChem Lite v0.1.0 [M+H]+ 156.7959 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.3545298 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.33568 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 14:45 / Updated at May 29, 2021 18:15