N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
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Identification
- Generic Name
- N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
- DrugBank Accession Number
- DB07249
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 470.949
Monoisotopic: 470.172083079 - Chemical Formula
- C24H27ClN4O4
- 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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolinamines
- Alternative Parents
- Benzodioxoles / Anisoles / Alkyl aryl ethers / Aminopyrimidines and derivatives / Piperidines / Aryl chlorides / Imidolactams / Heteroaromatic compounds / Trialkylamines / Acetals show 6 more
- Substituents
- Acetal / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / 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
- QHIMVPIOWKYPSO-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
- IUPAC Name
- N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine
- SMILES
- COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(NC3=C(Cl)C=CC4=C3OCO4)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5330197
- PubChem Substance
- 99443720
- ChemSpider
- 4487348
- BindingDB
- 6219
- ChEMBL
- CHEMBL169186
- ZINC
- ZINC000003938356
- PDBe Ligand
- 7X1
- PDB Entries
- 2vwu
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 0.0199 mg/mL ALOGPS logP 4.75 ALOGPS logP 4.3 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 13.65 Chemaxon pKa (Strongest Basic) 9.03 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.97 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 126.12 m3·mol-1 Chemaxon Polarizability 50.42 Å3 Chemaxon Number of Rings 5 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 + 0.9255 Blood Brain Barrier + 0.9532 Caco-2 permeable + 0.5237 P-glycoprotein substrate Substrate 0.6453 P-glycoprotein inhibitor I Inhibitor 0.6589 P-glycoprotein inhibitor II Inhibitor 0.9171 Renal organic cation transporter Inhibitor 0.5936 CYP450 2C9 substrate Non-substrate 0.7845 CYP450 2D6 substrate Non-substrate 0.7361 CYP450 3A4 substrate Substrate 0.6817 CYP450 1A2 substrate Inhibitor 0.8488 CYP450 2C9 inhibitor Non-inhibitor 0.5224 CYP450 2D6 inhibitor Inhibitor 0.6651 CYP450 2C19 inhibitor Inhibitor 0.7406 CYP450 3A4 inhibitor Inhibitor 0.8968 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9626 Ames test Non AMES toxic 0.5361 Carcinogenicity Non-carcinogens 0.9349 Biodegradation Not ready biodegradable 0.9905 Rat acute toxicity 2.4856 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.7351 hERG inhibition (predictor II) Inhibitor 0.5507
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1000900000-6c31e1946970516943f6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1001900000-50c53728d51db88c6dc7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-3202900000-a31f7d55bdb3d95f6908 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9303400000-1b5f00fb735bfb5c1ef7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-7100900000-8861e647c61121fd2952 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-7109100000-e0e72a1c07480d99732b 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]- 202.7254 predictedDeepCCS 1.0 (2019) [M+H]+ 205.08339 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.89467 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