Sepiapterin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Sepiapterin
DrugBank Accession Number
DB16326
Background

Sepiapterin is under investigation in clinical trial NCT03519711 (A Study of CNSA-001 in Primary Tetrahydrobiopterin (BH4) Deficient Participants With Hyperphenylalaninemia).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 237.219
Monoisotopic: 237.086189234
Chemical Formula
C9H11N5O3
Synonyms
  • L-sepiapterin
  • Sepiapterine

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
CJQ26KO7HP
CAS number
17094-01-8
InChI Key
VPVOXUSPXFPWBN-VKHMYHEASA-N
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1
IUPAC Name
2-amino-6-[(2S)-2-hydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one
SMILES
C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O

References

General References
Not Available
Human Metabolome Database
HMDB0000238
KEGG Compound
C00835
ChemSpider
58746
ChEMBL
CHEMBL1255653
ZINC
ZINC000017721961
Wikipedia
Sepiapterin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentPhenylketonuria (PKU)1
2CompletedTreatmentGastroparesis1
1, 2CompletedTreatmentBH4 Deficiency / Hyperphenylalaninemia1

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 Solubility1.18 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.4Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)13.52Chemaxon
pKa (Strongest Basic)3.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area129.17 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity67.5 m3·mol-1Chemaxon
Polarizability22.41 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/MSsplash10-000i-0090000000-5349a601be9b0f15a5a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1590000000-221edf00506f979569a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0590000000-2cf9bde9c999c417e540
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0900000000-7a8c971e1d15fca9b0d9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-1910000000-4a6752e58e8f5351aba6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7c-2900000000-c26a0a351b9569d9bdac
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]-160.1923876
predicted
DarkChem Lite v0.1.0
[M-H]-161.3086876
predicted
DarkChem Lite v0.1.0
[M-H]-160.7606876
predicted
DarkChem Lite v0.1.0
[M-H]-152.0328
predicted
DeepCCS 1.0 (2019)
[M+H]+160.3752876
predicted
DarkChem Lite v0.1.0
[M+H]+158.3233198
predicted
DarkChem Standard v0.1.0
[M+H]+160.3386876
predicted
DarkChem Lite v0.1.0
[M+H]+154.3908
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.1754876
predicted
DarkChem Lite v0.1.0
[M+Na]+161.2909876
predicted
DarkChem Lite v0.1.0
[M+Na]+161.0616876
predicted
DarkChem Lite v0.1.0
[M+Na]+160.48396
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 20:02 / Updated at December 20, 2020 03:41