Neopterin

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

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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
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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
ChemSpider
395518
ZINC
ZINC000012428336
PDBe Ligand
NEU
Wikipedia
Neopterin
PDB Entries
2nm2 / 2o90 / 5f3m / 7kp2 / 7rkb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableCompletedNot AvailableCataracts1

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
PropertyValueSource
Water Solubility6.26 mg/mLALOGPS
logP-1.8ALOGPS
logP-2.8Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.99Chemaxon
pKa (Strongest Basic)-0.72Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area153.95 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity60.11 m3·mol-1Chemaxon
Polarizability23.04 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-69735a9d58b77080e567
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0920000000-e48f14a5ff2e9036a31f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr6-0890000000-9ff525c4a4d128ba099e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-1930000000-114cbcb09961a5704e0a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ba-0900000000-8157f7f4dae089a93d93
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-3910000000-67cbd0f2c2c07a5cc774
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.9295298
predicted
DarkChem Lite v0.1.0
[M-H]-154.40903
predicted
DeepCCS 1.0 (2019)
[M+H]+161.9675298
predicted
DarkChem Lite v0.1.0
[M+H]+156.7959
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.3545298
predicted
DarkChem Lite v0.1.0
[M+Na]+163.33568
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:45 / Updated at May 29, 2021 18:15