Identification
- Generic Name
- Pteric acid
- DrugBank Accession Number
- DB04357
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pteric acid (DB04357)
- Weight
- Average: 313.2914
Monoisotopic: 313.104913312 - Chemical Formula
- C14H13N6O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- 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
- External Links
- PDB Entries
- 1qcj
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 0.184 mg/mL ALOGPS logP -0.98 ALOGPS logP 0.78 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 4.73 Chemaxon pKa (Strongest Basic) 2.67 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 148.39 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.96 m3·mol-1 Chemaxon Polarizability 31.25 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8354 Blood Brain Barrier + 0.8311 Caco-2 permeable - 0.7107 P-glycoprotein substrate Substrate 0.5058 P-glycoprotein inhibitor I Non-inhibitor 0.985 P-glycoprotein inhibitor II Non-inhibitor 0.9817 Renal organic cation transporter Non-inhibitor 0.8595 CYP450 2C9 substrate Non-substrate 0.8002 CYP450 2D6 substrate Non-substrate 0.789 CYP450 3A4 substrate Non-substrate 0.6653 CYP450 1A2 substrate Non-inhibitor 0.843 CYP450 2C9 inhibitor Non-inhibitor 0.9123 CYP450 2D6 inhibitor Non-inhibitor 0.8935 CYP450 2C19 inhibitor Non-inhibitor 0.9048 CYP450 3A4 inhibitor Non-inhibitor 0.914 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9571 Ames test Non AMES toxic 0.7517 Carcinogenicity Non-carcinogens 0.9177 Biodegradation Not ready biodegradable 0.896 Rat acute toxicity 2.3158 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9728 hERG inhibition (predictor II) Non-inhibitor 0.8773
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0159-0190000000-155ccdafa8a42bad63fa 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]- 169.83322 predictedDeepCCS 1.0 (2019) [M+H]+ 172.19121 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.52931 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52