N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
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Identification
- Generic Name
- N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
- DrugBank Accession Number
- DB08450
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 352.3919
Monoisotopic: 352.143644542 - Chemical Formula
- C21H16N6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTGF-beta receptor type-1 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 pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyridinylpyrimidines
- Alternative Parents
- Quinazolinamines / Indazoles / Methylpyridines / Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Pyrazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds show 2 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzopyrazole / Diazanaphthalene / Heteroaromatic compound / Hydrocarbon derivative show 12 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
- HNHRWNUXTCATSG-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
- IUPAC Name
- N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine
- SMILES
- CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=C2)=C2C=CC=CC2=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9998128
- PubChem Substance
- 99444921
- ChemSpider
- 8173709
- BindingDB
- 50293520
- ChEMBL
- CHEMBL537968
- ZINC
- ZINC000039279791
- PDBe Ligand
- QIG
- PDB Entries
- 3gxl
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 0.0069 mg/mL ALOGPS logP 4.29 ALOGPS logP 4.47 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 13.08 Chemaxon pKa (Strongest Basic) 3.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.38 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 115.09 m3·mol-1 Chemaxon Polarizability 38.35 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 + 0.9437 Caco-2 permeable + 0.61 P-glycoprotein substrate Non-substrate 0.6534 P-glycoprotein inhibitor I Non-inhibitor 0.8088 P-glycoprotein inhibitor II Non-inhibitor 0.6876 Renal organic cation transporter Non-inhibitor 0.7999 CYP450 2C9 substrate Non-substrate 0.8413 CYP450 2D6 substrate Non-substrate 0.9013 CYP450 3A4 substrate Non-substrate 0.6452 CYP450 1A2 substrate Inhibitor 0.9426 CYP450 2C9 inhibitor Non-inhibitor 0.6465 CYP450 2D6 inhibitor Non-inhibitor 0.9378 CYP450 2C19 inhibitor Non-inhibitor 0.5292 CYP450 3A4 inhibitor Inhibitor 0.6155 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9113 Ames test AMES toxic 0.7988 Carcinogenicity Non-carcinogens 0.804 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3982 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9154 hERG inhibition (predictor II) Non-inhibitor 0.8089
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-7e0a18fb474d892e5298 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-797eb488ef9d2b7c0ae0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-2f5678a2ca1e4f577282 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-78cf07530f9d5be871f9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-3593000000-7097ff5e0ca8634bf2ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-009i-0059000000-ae888d2a81610766436e 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]- 182.43591 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90941 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.27403 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTGF-beta receptor type-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Type ii transforming growth factor beta receptor binding
- Specific Function
- Transmembrane serine/threonine kinase forming with the TGF-beta type II serine/threonine kinase receptor, TGFBR2, the non-promiscuous receptor for the TGF-beta cytokines TGFB1, TGFB2 and TGFB3. Tra...
- Gene Name
- TGFBR1
- Uniprot ID
- P36897
- Uniprot Name
- TGF-beta receptor type-1
- Molecular Weight
- 55959.18 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 21:31 / Updated at June 12, 2020 16:52