Identification
- Generic Name
- 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE
- DrugBank Accession Number
- DB07256
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE (DB07256)
- Weight
- Average: 383.788
Monoisotopic: 383.078517046 - Chemical Formula
- C18H14ClN5O3
- 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 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.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 aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzoic acids and derivatives
- Alternative Parents
- Benzamides / Benzodioxoles / Aniline and substituted anilines / Benzoyl derivatives / Aminopyrimidines and derivatives / Aryl chlorides / Imidolactams / Heteroaromatic compounds / Primary carboxylic acid amides / Amino acids and derivatives show 8 more
- Substituents
- Acetal / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / 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
- ZVQZIVCQLFGXFZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
- IUPAC Name
- 3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
- SMILES
- NC(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24861080
- PubChem Substance
- 99443727
- ChemSpider
- 24711440
- BindingDB
- 50293238
- ChEMBL
- CHEMBL500724
- ZINC
- ZINC000034285196
- PDBe Ligand
- 7X8
- PDB Entries
- 2vx1
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 0.0297 mg/mL ALOGPS logP 3.26 ALOGPS logP 3.28 ChemAxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.5 ChemAxon pKa (Strongest Basic) 5.03 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 111.39 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 99.6 m3·mol-1 ChemAxon Polarizability 36.94 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 + 0.9975 Blood Brain Barrier + 0.8724 Caco-2 permeable - 0.6254 P-glycoprotein substrate Non-substrate 0.7842 P-glycoprotein inhibitor I Non-inhibitor 0.8826 P-glycoprotein inhibitor II Non-inhibitor 0.7564 Renal organic cation transporter Non-inhibitor 0.8736 CYP450 2C9 substrate Non-substrate 0.8858 CYP450 2D6 substrate Non-substrate 0.8434 CYP450 3A4 substrate Non-substrate 0.5379 CYP450 1A2 substrate Inhibitor 0.7508 CYP450 2C9 inhibitor Non-inhibitor 0.6963 CYP450 2D6 inhibitor Non-inhibitor 0.6099 CYP450 2C19 inhibitor Inhibitor 0.6219 CYP450 3A4 inhibitor Inhibitor 0.8696 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7646 Ames test Non AMES toxic 0.5919 Carcinogenicity Non-carcinogens 0.886 Biodegradation Not ready biodegradable 0.9672 Rat acute toxicity 2.3958 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.988 hERG inhibition (predictor II) Non-inhibitor 0.8131
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
- 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