Identification

Generic Name
Pteric acid
DrugBank Accession Number
DB04357
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 313.2914
Monoisotopic: 313.104913312
Chemical Formula
C14H13N6O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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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
Adverseeffects
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Improve decision support & research outcomes with our structured adverse effects data.
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Pterins and derivatives
Direct Parent
Pterins and derivatives
Alternative Parents
Aminobenzoic acids / Benzoic acids / Aniline and substituted anilines / Benzoyl derivatives / Phenylalkylamines / Aminopyrimidines and derivatives / Pyrimidones / Secondary alkylarylamines / Pyrazines / Vinylogous amides
show 12 more
Substituents
Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pterins (CHEBI:40856)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JOAQINSXLLMRCV-UHFFFAOYSA-O
InChI
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1
IUPAC Name
2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium
SMILES
NC1=[NH+]C2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1

References

General References
Not Available
PubChem Compound
4472713
PubChem Substance
46508179
ChemSpider
3671073
ChEBI
40856
PDBe Ligand
APT
PDB Entries
1qcj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.184 mg/mLALOGPS
logP-0.98ALOGPS
logP0.78ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
pKa (Strongest Basic)2.67ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area148.39 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.96 m3·mol-1ChemAxon
Polarizability31.25 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8354
Blood Brain Barrier+0.8311
Caco-2 permeable-0.7107
P-glycoprotein substrateSubstrate0.5058
P-glycoprotein inhibitor INon-inhibitor0.985
P-glycoprotein inhibitor IINon-inhibitor0.9817
Renal organic cation transporterNon-inhibitor0.8595
CYP450 2C9 substrateNon-substrate0.8002
CYP450 2D6 substrateNon-substrate0.789
CYP450 3A4 substrateNon-substrate0.6653
CYP450 1A2 substrateNon-inhibitor0.843
CYP450 2C9 inhibitorNon-inhibitor0.9123
CYP450 2D6 inhibitorNon-inhibitor0.8935
CYP450 2C19 inhibitorNon-inhibitor0.9048
CYP450 3A4 inhibitorNon-inhibitor0.914
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9571
Ames testNon AMES toxic0.7517
CarcinogenicityNon-carcinogens0.9177
BiodegradationNot ready biodegradable0.896
Rat acute toxicity2.3158 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9728
hERG inhibition (predictor II)Non-inhibitor0.8773
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52