Phosphorylated Dihydropteroate
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Identification
- Generic Name
- Phosphorylated Dihydropteroate
- DrugBank Accession Number
- DB03830
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 392.2634
Monoisotopic: 392.06341869 - Chemical Formula
- C14H13N6O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBifunctional protein FolC Not Available Escherichia coli (strain K12) - 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
- 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 and derivatives / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / Secondary alkylarylamines / Pyrimidones / Acyl phosphates / Aminopyrimidines and derivatives / Pyrazines / Vinylogous amides show 11 more
- Substituents
- Acyl phosphate / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DNKVHXNVVYQUDC-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H13N6O6P/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)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
- IUPAC Name
- (4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyloxy)phosphonic acid
- SMILES
- NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)OP(O)(O)=O)N=C2C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656948
- PubChem Substance
- 46506900
- ChemSpider
- 571188
- ZINC
- ZINC000012503950
- PDBe Ligand
- PD8
- PDB Entries
- 1w78
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 0.516 mg/mL ALOGPS logP 0.18 ALOGPS logP -1.1 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 0.97 Chemaxon pKa (Strongest Basic) 1.76 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 189.12 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 94.52 m3·mol-1 Chemaxon Polarizability 35.78 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6294 Blood Brain Barrier + 0.8548 Caco-2 permeable - 0.6766 P-glycoprotein substrate Non-substrate 0.5207 P-glycoprotein inhibitor I Non-inhibitor 0.9636 P-glycoprotein inhibitor II Non-inhibitor 0.9909 Renal organic cation transporter Non-inhibitor 0.8916 CYP450 2C9 substrate Non-substrate 0.8178 CYP450 2D6 substrate Non-substrate 0.8126 CYP450 3A4 substrate Non-substrate 0.6358 CYP450 1A2 substrate Non-inhibitor 0.7885 CYP450 2C9 inhibitor Non-inhibitor 0.8447 CYP450 2D6 inhibitor Non-inhibitor 0.8941 CYP450 2C19 inhibitor Non-inhibitor 0.8235 CYP450 3A4 inhibitor Non-inhibitor 0.7895 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.934 Ames test Non AMES toxic 0.6192 Carcinogenicity Non-carcinogens 0.8422 Biodegradation Not ready biodegradable 0.9896 Rat acute toxicity 2.5598 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9643 hERG inhibition (predictor II) Non-inhibitor 0.8837
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-c1e1bbeac4f4b35c9d40 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001000000-22694251038388430a0b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0390000000-656d64bd10ed4338ada0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-20877bf3eb810766c71a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0940000000-048f2ce51faf3ee6b9fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-bb5db6e01d9c6e3ca5cb 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]- 169.68326 predictedDeepCCS 1.0 (2019) [M+H]+ 173.02077 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.54161 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBifunctional protein FolC
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Tetrahydrofolylpolyglutamate synthase activity
- Specific Function
- Conversion of folates to polyglutamate derivatives.
- Gene Name
- folC
- Uniprot ID
- P08192
- Uniprot Name
- Bifunctional protein FolC
- Molecular Weight
- 45405.225 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52