Identification
- Generic Name
- 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine
- DrugBank Accession Number
- DB02104
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine (DB02104)
- Weight
- Average: 384.4323
Monoisotopic: 384.190988664 - Chemical Formula
- C19H24N6O3
- 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
- Aminophenyl ethers / Methoxyanilines / Phenoxy compounds / Anisoles / Dialkylarylamines / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / Methylpyridines show 6 more
- Substituents
- Alkyl aryl ether / Amine / Aminophenyl ether / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyridopyrimidine (CHEBI:41589)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PEGMMEYCSOZKIT-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
- IUPAC Name
- 5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
- SMILES
- COC1=CC(=CC(OC)=C1OC)N(C)CC1=C(C)C2=C(N)N=C(N)N=C2N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447815
- PubChem Substance
- 46508492
- ChemSpider
- 394797
- BindingDB
- 50029766
- ChEMBL
- CHEMBL50514
- ZINC
- ZINC000012501589
- PDBe Ligand
- CO4
- PDB Entries
- 1pd8 / 1pd9
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 0.188 mg/mL ALOGPS logP 2.2 ALOGPS logP 2.02 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 16.06 Chemaxon pKa (Strongest Basic) 2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 121.64 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 111.35 m3·mol-1 Chemaxon Polarizability 41.4 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9377 Caco-2 permeable + 0.6435 P-glycoprotein substrate Substrate 0.679 P-glycoprotein inhibitor I Non-inhibitor 0.529 P-glycoprotein inhibitor II Non-inhibitor 0.5612 Renal organic cation transporter Non-inhibitor 0.7585 CYP450 2C9 substrate Non-substrate 0.8777 CYP450 2D6 substrate Non-substrate 0.868 CYP450 3A4 substrate Substrate 0.5439 CYP450 1A2 substrate Non-inhibitor 0.5735 CYP450 2C9 inhibitor Non-inhibitor 0.6933 CYP450 2D6 inhibitor Non-inhibitor 0.577 CYP450 2C19 inhibitor Non-inhibitor 0.6567 CYP450 3A4 inhibitor Non-inhibitor 0.8495 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.646 Ames test Non AMES toxic 0.5899 Carcinogenicity Non-carcinogens 0.9025 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4154 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8731 hERG inhibition (predictor II) Non-inhibitor 0.5888
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 June 12, 2020 16:52