Identification
- Generic Name
- N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine
- DrugBank Accession Number
- DB02583
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine (DB02583)
- Weight
- Average: 340.3797
Monoisotopic: 340.164773914 - Chemical Formula
- C17H20N6O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase Not Available Humans - 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.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 pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridopyrimidines
- Sub Class
- Pyrido[2,3-d]pyrimidines
- Direct Parent
- Pyrido[2,3-d]pyrimidines
- Alternative Parents
- Dimethoxybenzenes / Anisoles / Phenylmethylamines / Phenoxy compounds / Benzylamines / Dialkylarylamines / Alkyl aryl ethers / Aminopyridines and derivatives / Aminopyrimidines and derivatives / Aralkylamines show 6 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyridine / Aminopyrimidine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylamine show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 175354-76-4
- InChI Key
- HZTFNSCZLJLPEO-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
- IUPAC Name
- N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
- SMILES
- COC1=CC(CN(C)C2=CC3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1boz
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 0.353 mg/mL ALOGPS logP 2.14 ALOGPS logP 1.66 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 16.08 Chemaxon pKa (Strongest Basic) 3.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 112.41 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.84 m3·mol-1 Chemaxon Polarizability 36.41 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 + 0.9961 Blood Brain Barrier + 0.9415 Caco-2 permeable + 0.6006 P-glycoprotein substrate Substrate 0.6539 P-glycoprotein inhibitor I Inhibitor 0.5262 P-glycoprotein inhibitor II Inhibitor 0.7252 Renal organic cation transporter Non-inhibitor 0.7005 CYP450 2C9 substrate Non-substrate 0.8936 CYP450 2D6 substrate Non-substrate 0.7982 CYP450 3A4 substrate Substrate 0.5878 CYP450 1A2 substrate Inhibitor 0.6037 CYP450 2C9 inhibitor Non-inhibitor 0.5874 CYP450 2D6 inhibitor Inhibitor 0.6564 CYP450 2C19 inhibitor Non-inhibitor 0.6781 CYP450 3A4 inhibitor Non-inhibitor 0.6033 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5505 Ames test AMES toxic 0.5985 Carcinogenicity Non-carcinogens 0.8977 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5652 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6043 hERG inhibition (predictor II) Inhibitor 0.7589
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadph binding
- Specific Function
- Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA pre...
- Gene Name
- DHFR
- Uniprot ID
- P00374
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 21452.61 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 August 01, 2020 13:43