7,8-dihydro-7,7-dimethyl-6-hydroxypterin
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Identification
- Generic Name
- 7,8-dihydro-7,7-dimethyl-6-hydroxypterin
- DrugBank Accession Number
- DB02278
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 209.2052
Monoisotopic: 209.091274621 - Chemical Formula
- C8H11N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Not Available Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) - 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
- Alpha amino acids and derivatives / Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Primary amines show 4 more
- Substituents
- Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 16 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
- JMLQSLXEUWNWFI-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)
- IUPAC Name
- 2-amino-7,7-dimethyl-1,4,5,6,7,8-hexahydropteridine-4,6-dione
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N1[H])N([H])C(C)(C)C(=O)N2[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3340355
- PubChem Substance
- 46508641
- ChemSpider
- 2587098
- ZINC
- ZINC000012501824
- PDBe Ligand
- ROI
- PDB Entries
- 1cbk
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 0.704 mg/mL ALOGPS logP -0.65 ALOGPS logP -1.6 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 11.19 Chemaxon pKa (Strongest Basic) 4.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 108.61 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 61.38 m3·mol-1 Chemaxon Polarizability 19.9 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9627 Blood Brain Barrier - 0.5877 Caco-2 permeable - 0.6208 P-glycoprotein substrate Substrate 0.6538 P-glycoprotein inhibitor I Non-inhibitor 0.8792 P-glycoprotein inhibitor II Non-inhibitor 0.985 Renal organic cation transporter Non-inhibitor 0.9114 CYP450 2C9 substrate Non-substrate 0.7259 CYP450 2D6 substrate Non-substrate 0.7966 CYP450 3A4 substrate Non-substrate 0.512 CYP450 1A2 substrate Non-inhibitor 0.6062 CYP450 2C9 inhibitor Non-inhibitor 0.8922 CYP450 2D6 inhibitor Non-inhibitor 0.9134 CYP450 2C19 inhibitor Non-inhibitor 0.8104 CYP450 3A4 inhibitor Non-inhibitor 0.885 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9627 Ames test Non AMES toxic 0.5925 Carcinogenicity Non-carcinogens 0.8957 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6368 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9958 hERG inhibition (predictor II) Non-inhibitor 0.7659
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0159-1900000000-896efad32bf9ae57a693 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-6f946b815940c9a19a2d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0390000000-6e5512572690673c2476 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0930000000-bfdeb9f02154935ca423 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0590000000-43a9dbc1e3ed182c66c9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0096-0900000000-dce3a5a854628a5f2bbe Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-3900000000-4998e19a2d3cf7b0f610 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]- 142.61494 predictedDeepCCS 1.0 (2019) [M+H]+ 145.01051 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.21005 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
- Pharmacological action
- Unknown
- General Function
- Kinase activity
- Specific Function
- Not Available
- Gene Name
- folK
- Uniprot ID
- P43777
- Uniprot Name
- 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
- Molecular Weight
- 18298.875 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14