D-threo-neopterin
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Identification
- Generic Name
- D-threo-neopterin
- DrugBank Accession Number
- DB02385
- Background
A pteridine derivative present in body fluids; elevated levels result from immune system activation, malignant disease, allograft rejection, and viral infections. (From Stedman, 26th ed) Neopterin also serves as a precursor in the biosynthesis of biopterin.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 253.2147
Monoisotopic: 253.081103865 - Chemical Formula
- C9H11N5O4
- Synonyms
- D-monapterin
- D-threo-monapterin
- Monapterin
- Neopterin D-threo-form
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.Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Pterins and derivatives
- Direct Parent
- Biopterins and derivatives
- Alternative Parents
- Pyrimidones / Aminopyrimidines and derivatives / Pyrazines / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols / Polyols / Azacyclic compounds / Primary amines / Primary alcohols show 4 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Biopterin / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- neopterins (CHEBI:28670)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 26C7CRZ5LJ
- CAS number
- 10162-32-0
- InChI Key
- BMQYVXCPAOLZOK-INEUFUBQSA-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-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one
- SMILES
- NC1=NC2=NC=C(N=C2C(=O)N1)[C@@H](O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- PDB Entries
- 1br5
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 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 23.35 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
Property Value Probability Human Intestinal Absorption + 0.9673 Blood Brain Barrier + 0.78 Caco-2 permeable - 0.7695 P-glycoprotein substrate Substrate 0.5466 P-glycoprotein inhibitor I Non-inhibitor 0.9729 P-glycoprotein inhibitor II Non-inhibitor 0.9949 Renal organic cation transporter Non-inhibitor 0.9417 CYP450 2C9 substrate Non-substrate 0.8613 CYP450 2D6 substrate Non-substrate 0.8 CYP450 3A4 substrate Non-substrate 0.6416 CYP450 1A2 substrate Non-inhibitor 0.84 CYP450 2C9 inhibitor Non-inhibitor 0.9052 CYP450 2D6 inhibitor Non-inhibitor 0.9236 CYP450 2C19 inhibitor Non-inhibitor 0.9046 CYP450 3A4 inhibitor Non-inhibitor 0.9209 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9763 Ames test Non AMES toxic 0.736 Carcinogenicity Non-carcinogens 0.9233 Biodegradation Not ready biodegradable 0.9706 Rat acute toxicity 2.1247 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9893 hERG inhibition (predictor II) Non-inhibitor 0.9128
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15