3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
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Identification
- Generic Name
- 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
- DrugBank Accession Number
- DB07514
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 397.4723
Monoisotopic: 397.190260383 - Chemical Formula
- C24H23N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UVascular endothelial growth factor receptor 2 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
- Indolines / Secondary alkylarylamines / Pyridinones / Aminopyrimidines and derivatives / Aralkylamines / Dihydropyridines / Methylpyridines / Benzenoids / Heteroaromatic compounds / Lactams show 6 more
- Substituents
- Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dihydroindole / Dihydropyridine / Heteroaromatic compound / Hydrocarbon derivative show 17 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
- LHLGUOHREUTYTO-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
- IUPAC Name
- 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one
- SMILES
- CC1=C(C(=O)N(C=C1)C1=CC=C2C(NCC2(C)C)=C1)C1=CC2=CN=C(N)N=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24812717
- PubChem Substance
- 99443985
- ChemSpider
- 22376699
- BindingDB
- 50260887
- ChEMBL
- CHEMBL493986
- ZINC
- ZINC000016052723
- PDBe Ligand
- C19
- PDB Entries
- 3cp9
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 0.0112 mg/mL ALOGPS logP 3.5 ALOGPS logP 3.37 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 16.46 Chemaxon pKa (Strongest Basic) 4.27 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.14 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 121.22 m3·mol-1 Chemaxon Polarizability 44.87 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9401 Caco-2 permeable - 0.578 P-glycoprotein substrate Substrate 0.5202 P-glycoprotein inhibitor I Non-inhibitor 0.5408 P-glycoprotein inhibitor II Inhibitor 0.7591 Renal organic cation transporter Non-inhibitor 0.7879 CYP450 2C9 substrate Non-substrate 0.7981 CYP450 2D6 substrate Non-substrate 0.7805 CYP450 3A4 substrate Substrate 0.73 CYP450 1A2 substrate Inhibitor 0.581 CYP450 2C9 inhibitor Non-inhibitor 0.6195 CYP450 2D6 inhibitor Non-inhibitor 0.7519 CYP450 2C19 inhibitor Non-inhibitor 0.677 CYP450 3A4 inhibitor Non-inhibitor 0.6479 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.523 Ames test Non AMES toxic 0.5717 Carcinogenicity Non-carcinogens 0.8879 Biodegradation Not ready biodegradable 0.9948 Rat acute toxicity 2.7916 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.992 hERG inhibition (predictor II) Inhibitor 0.6345
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-7a6c9cd6b2f4c92982a9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-5677e5d3d6579b90a076 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-77a7f03984b4323a6398 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0009000000-fd9d7251936ca945e630 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-005d-0119000000-74e851b05d2ae8d3dea4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-0907000000-8bbbaccc31513afc5acf 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]- 190.47864 predictedDeepCCS 1.0 (2019) [M+H]+ 192.87419 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.78674 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Vascular endothelial growth factor-activated receptor activity
- Specific Function
- Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and ...
- Gene Name
- KDR
- Uniprot ID
- P35968
- Uniprot Name
- Vascular endothelial growth factor receptor 2
- Molecular Weight
- 151525.555 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 21:23 / Updated at June 12, 2020 16:52