N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
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Identification
- Generic Name
- N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
- DrugBank Accession Number
- DB07253
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 418.854
Monoisotopic: 418.050253385 - Chemical Formula
- C18H15ClN4O4S
- 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
- Benzenesulfonyl compounds / Aniline and substituted anilines / Aminopyrimidines and derivatives / Imidolactams / Aryl chlorides / Sulfones / Heteroaromatic compounds / Secondary amines / Oxacyclic compounds / Azacyclic compounds show 5 more
- Substituents
- Acetal / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenesulfonyl group / Benzenoid show 19 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
- QTFCKBFCXDAZIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
- IUPAC Name
- N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine
- SMILES
- CS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25011729
- PubChem Substance
- 99443724
- ChemSpider
- 23315020
- BindingDB
- 25226
- ChEMBL
- CHEMBL445162
- ZINC
- ZINC000029043084
- PDBe Ligand
- 7X5
- PDB Entries
- 2vwy
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 0.0222 mg/mL ALOGPS logP 3.62 ALOGPS logP 3.27 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 12.44 Chemaxon pKa (Strongest Basic) 4.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.44 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.53 m3·mol-1 Chemaxon Polarizability 39.59 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9274 Blood Brain Barrier - 0.7736 Caco-2 permeable - 0.5481 P-glycoprotein substrate Non-substrate 0.7644 P-glycoprotein inhibitor I Non-inhibitor 0.8166 P-glycoprotein inhibitor II Non-inhibitor 0.8449 Renal organic cation transporter Non-inhibitor 0.8401 CYP450 2C9 substrate Non-substrate 0.6929 CYP450 2D6 substrate Non-substrate 0.8073 CYP450 3A4 substrate Non-substrate 0.5313 CYP450 1A2 substrate Non-inhibitor 0.5073 CYP450 2C9 inhibitor Non-inhibitor 0.5151 CYP450 2D6 inhibitor Non-inhibitor 0.7507 CYP450 2C19 inhibitor Inhibitor 0.5094 CYP450 3A4 inhibitor Inhibitor 0.9146 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8772 Ames test Non AMES toxic 0.6355 Carcinogenicity Non-carcinogens 0.7014 Biodegradation Not ready biodegradable 0.9587 Rat acute toxicity 2.5077 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9488 hERG inhibition (predictor II) Non-inhibitor 0.7554
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-d67f98e697c8e972ed4d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-8000900000-c8235e77f3d692d5a1d1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-2d03a7cba1e23060ef12 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-3989ba968ccd75ad2e30 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gj4-0689700000-c22699f1c00016162603 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9121000000-061668580c9f313cea70 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]- 184.85567 predictedDeepCCS 1.0 (2019) [M+H]+ 187.21367 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.4629 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