4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline
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Identification
- Generic Name
- 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline
- DrugBank Accession Number
- DB03921
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 272.304
Monoisotopic: 272.106196404 - Chemical Formula
- C17H12N4
- 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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Quinolines and derivatives
- Alternative Parents
- Pyridines and derivatives / Benzenoids / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Pyrazole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IBCXZJCWDGCXQT-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
- IUPAC Name
- 4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
- SMILES
- N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447966
- PubChem Substance
- 46505424
- ChemSpider
- 394909
- BindingDB
- 21492
- ChEBI
- 91198
- ChEMBL
- CHEMBL261454
- ZINC
- ZINC000015894680
- PDBe Ligand
- PY1
- PDB Entries
- 1py5
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 0.0273 mg/mL ALOGPS logP 3.38 ALOGPS logP 3.28 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.33 Chemaxon pKa (Strongest Basic) 3.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 81.04 m3·mol-1 Chemaxon Polarizability 28.69 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 + 1.0 Blood Brain Barrier + 0.9713 Caco-2 permeable - 0.5359 P-glycoprotein substrate Non-substrate 0.7452 P-glycoprotein inhibitor I Non-inhibitor 0.7563 P-glycoprotein inhibitor II Non-inhibitor 0.9264 Renal organic cation transporter Non-inhibitor 0.7496 CYP450 2C9 substrate Non-substrate 0.8784 CYP450 2D6 substrate Non-substrate 0.8902 CYP450 3A4 substrate Non-substrate 0.6613 CYP450 1A2 substrate Inhibitor 0.9798 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.7364 CYP450 2C19 inhibitor Inhibitor 0.5288 CYP450 3A4 inhibitor Inhibitor 0.7739 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.909 Ames test Non AMES toxic 0.5497 Carcinogenicity Non-carcinogens 0.8826 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2434 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9528 hERG inhibition (predictor II) Non-inhibitor 0.8435
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006t-0290000000-9bd550e04244c0290e6e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-11afdb93f63895ef2e8d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-068cf9c08e4ce684eb61 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-d09306e0803a44619366 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-d0b9ab055efe6f6d5ced Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-066s-0590000000-e7e4f092259e80574798 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-0940000000-2533abb9c8db53778ca6 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]- 167.1436151 predictedDarkChem Lite v0.1.0 [M-H]- 159.5115 predictedDeepCCS 1.0 (2019) [M+H]+ 168.4146151 predictedDarkChem Lite v0.1.0 [M+H]+ 161.87001 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.6328151 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.9632 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52