N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
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Identification
- Generic Name
- N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
- DrugBank Accession Number
- DB07250
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 430.842
Monoisotopic: 430.104397445 - Chemical Formula
- C20H19ClN4O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEphrin type-B receptor 4 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. 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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- Sub Class
- Not Available
- Direct Parent
- Benzodioxoles
- Alternative Parents
- Methoxyanilines / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aryl chlorides / Imidolactams / Heteroaromatic compounds / Azacyclic compounds show 6 more
- Substituents
- Acetal / Alkyl aryl ether / Amine / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 21 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
- HMKLUOPMOJOUDZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
- IUPAC Name
- N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
- SMILES
- COC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC(OC)=C1OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24836813
- PubChem Substance
- 99443721
- ChemSpider
- 22376395
- BindingDB
- 25205
- ChEMBL
- CHEMBL256725
- ZINC
- ZINC000016052641
- PDBe Ligand
- 7X2
- PDB Entries
- 2vww
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 0.0529 mg/mL ALOGPS logP 4.45 ALOGPS logP 3.96 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.29 Chemaxon pKa (Strongest Basic) 4.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 95.99 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.92 m3·mol-1 Chemaxon Polarizability 42.34 Å3 Chemaxon Number of Rings 4 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 + 0.9769 Blood Brain Barrier + 0.6542 Caco-2 permeable - 0.5091 P-glycoprotein substrate Non-substrate 0.6212 P-glycoprotein inhibitor I Non-inhibitor 0.7597 P-glycoprotein inhibitor II Inhibitor 0.5099 Renal organic cation transporter Non-inhibitor 0.8437 CYP450 2C9 substrate Non-substrate 0.8408 CYP450 2D6 substrate Non-substrate 0.8378 CYP450 3A4 substrate Substrate 0.5788 CYP450 1A2 substrate Non-inhibitor 0.5474 CYP450 2C9 inhibitor Inhibitor 0.558 CYP450 2D6 inhibitor Non-inhibitor 0.6108 CYP450 2C19 inhibitor Inhibitor 0.567 CYP450 3A4 inhibitor Inhibitor 0.8984 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9044 Ames test Non AMES toxic 0.5529 Carcinogenicity Non-carcinogens 0.9109 Biodegradation Not ready biodegradable 0.9935 Rat acute toxicity 2.3913 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8828 hERG inhibition (predictor II) Non-inhibitor 0.879
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0001900000-22c8679c73514883f0cf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-6000900000-61ba352091697ec0688b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-36f1516d36d51e60a192 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-bc549f7b0ae6c692a68d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9141000000-13740c65bc26f72a7bab Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02ar-1197600000-27f047ab8e3e150e4f83 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]- 189.42476 predictedDeepCCS 1.0 (2019) [M+H]+ 191.78276 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.58293 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEphrin type-B receptor 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transmembrane receptor protein tyrosine kinase activity
- Specific Function
- Receptor tyrosine kinase which binds promiscuously transmembrane ephrin-B family ligands residing on adjacent cells, leading to contact-dependent bidirectional signaling into neighboring cells. The...
- Gene Name
- EPHB4
- Uniprot ID
- P54760
- Uniprot Name
- Ephrin type-B receptor 4
- Molecular Weight
- 108269.26 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]
Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52