2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium
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Identification
- Generic Name
- 2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium
- DrugBank Accession Number
- DB03125
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 291.3257
Monoisotopic: 291.145715494 - Chemical Formula
- C14H19N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase Not Available Humans UDihydrofolate reductase Not Available Lactobacillus casei - 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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Anisoles
- Direct Parent
- Anisoles
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives show 1 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteromonocyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminopyrimidine, pyrimidinium salt (CHEBI:46235)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IEDVJHCEMCRBQM-UHFFFAOYSA-O
- InChI
- InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
- IUPAC Name
- 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium
- SMILES
- COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OC)=C1OC
References
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 0.283 mg/mL ALOGPS logP 0.03 ALOGPS logP 1.28 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 17.33 Chemaxon pKa (Strongest Basic) 7.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 81.67 m3·mol-1 Chemaxon Polarizability 30.11 Å3 Chemaxon Number of Rings 2 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 + 0.8827 Blood Brain Barrier + 0.9251 Caco-2 permeable + 0.8149 P-glycoprotein substrate Non-substrate 0.5543 P-glycoprotein inhibitor I Non-inhibitor 0.9306 P-glycoprotein inhibitor II Non-inhibitor 0.8658 Renal organic cation transporter Non-inhibitor 0.8551 CYP450 2C9 substrate Non-substrate 0.8468 CYP450 2D6 substrate Non-substrate 0.8909 CYP450 3A4 substrate Non-substrate 0.584 CYP450 1A2 substrate Non-inhibitor 0.8734 CYP450 2C9 inhibitor Non-inhibitor 0.908 CYP450 2D6 inhibitor Non-inhibitor 0.9124 CYP450 2C19 inhibitor Non-inhibitor 0.8977 CYP450 3A4 inhibitor Non-inhibitor 0.9203 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6868 Ames test Non AMES toxic 0.7911 Carcinogenicity Non-carcinogens 0.9404 Biodegradation Not ready biodegradable 0.9788 Rat acute toxicity 2.0004 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9477 hERG inhibition (predictor II) Non-inhibitor 0.864
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-076u-0290000000-c9070b2c1cc8573d67a2 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]- 163.26547 predictedDeepCCS 1.0 (2019) [M+H]+ 165.62347 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.71663 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydrofolate reductase
- 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
- 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]
2. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Gene Name
- folA
- Uniprot ID
- P00381
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 18438.73 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