N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
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Identification
- Generic Name
- N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
- DrugBank Accession Number
- DB07251
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 417.846
Monoisotopic: 417.12038186 - Chemical Formula
- C19H20ClN5O4
- 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 methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Methoxyanilines
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Anisoles / 1,3,5-triazine-2,4-diamines / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / 1,3,5-triazines / Heteroaromatic compounds / Secondary amines show 4 more
- Substituents
- 1,3,5-triazine / 2,4-diamine-s-triazine / Alkyl aryl ether / Amine / Amino-1,3,5-triazine / Aminotriazine / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZVWFECUPYCFYBL-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
- IUPAC Name
- N2-(3-chloro-4-methoxyphenyl)-N4-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
- SMILES
- COC1=CC(NC2=NC=NC(NC3=CC(Cl)=C(OC)C=C3)=N2)=CC(OC)=C1OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24836812
- PubChem Substance
- 99443722
- ChemSpider
- 22376396
- BindingDB
- 25202
- ChEMBL
- CHEMBL403673
- ZINC
- ZINC000016052640
- PDBe Ligand
- 7X3
- PDB Entries
- 2vwv
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 0.026 mg/mL ALOGPS logP 4.23 ALOGPS logP 4.07 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 12.73 Chemaxon pKa (Strongest Basic) 3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 99.65 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 110.04 m3·mol-1 Chemaxon Polarizability 42.3 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 + 0.9462 Blood Brain Barrier + 0.7268 Caco-2 permeable + 0.6547 P-glycoprotein substrate Non-substrate 0.6428 P-glycoprotein inhibitor I Non-inhibitor 0.7232 P-glycoprotein inhibitor II Non-inhibitor 0.787 Renal organic cation transporter Non-inhibitor 0.8542 CYP450 2C9 substrate Non-substrate 0.8263 CYP450 2D6 substrate Non-substrate 0.8586 CYP450 3A4 substrate Substrate 0.5221 CYP450 1A2 substrate Inhibitor 0.6845 CYP450 2C9 inhibitor Non-inhibitor 0.7083 CYP450 2D6 inhibitor Non-inhibitor 0.8447 CYP450 2C19 inhibitor Non-inhibitor 0.5572 CYP450 3A4 inhibitor Non-inhibitor 0.5586 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8359 Ames test Non AMES toxic 0.8005 Carcinogenicity Non-carcinogens 0.8963 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1409 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8696 hERG inhibition (predictor II) Non-inhibitor 0.8315
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-0002900000-a240383c5a5720d5865b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-1410900000-af6737761875362f9f25 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0002900000-3f9185a62b7d5c75fd50 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00si-5239500000-8d62b30d5fff11a5444a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0196100000-9edc029589c6a421df54 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9585000000-c93502405be5873e5a8d 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]- 193.57399 predictedDeepCCS 1.0 (2019) [M+H]+ 195.93199 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.98674 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