3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole
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Identification
- Generic Name
- 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole
- DrugBank Accession Number
- DB04480
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 293.3381
Monoisotopic: 293.132825732 - Chemical Formula
- C18H16FN3
- 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Pyrrolopyrazoles / Methylpyridines / Fluorobenzenes / Aryl fluorides / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene / Halobenzene / Heteroaromatic compound / Hydrocarbon derivative / Methylpyridine show 10 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
- NBDZLUOYAAVYHF-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
- IUPAC Name
- 2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine
- SMILES
- CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287525
- PubChem Substance
- 46504872
- ChemSpider
- 4449885
- BindingDB
- 50148669
- ChEMBL
- CHEMBL121790
- ZINC
- ZINC000012504364
- PDBe Ligand
- 580
- PDB Entries
- 1rw8
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 0.00869 mg/mL ALOGPS logP 4.37 ALOGPS logP 3.77 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) 1.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 30.71 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 95.08 m3·mol-1 Chemaxon Polarizability 31.57 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9555 Caco-2 permeable + 0.5897 P-glycoprotein substrate Substrate 0.5244 P-glycoprotein inhibitor I Inhibitor 0.6375 P-glycoprotein inhibitor II Non-inhibitor 0.6134 Renal organic cation transporter Inhibitor 0.6382 CYP450 2C9 substrate Non-substrate 0.8463 CYP450 2D6 substrate Non-substrate 0.7953 CYP450 3A4 substrate Substrate 0.613 CYP450 1A2 substrate Inhibitor 0.8682 CYP450 2C9 inhibitor Inhibitor 0.7367 CYP450 2D6 inhibitor Non-inhibitor 0.9093 CYP450 2C19 inhibitor Inhibitor 0.8798 CYP450 3A4 inhibitor Non-inhibitor 0.6005 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9173 Ames test Non AMES toxic 0.7519 Carcinogenicity Non-carcinogens 0.8631 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4420 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8932 hERG inhibition (predictor II) Non-inhibitor 0.5126
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01t9-1590000000-c4ea90cf8fbb6d5a423c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-6952d0d8d5be605b9460 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-cbf296b95fa30393bc83 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-ec91dcf6dae97b5cb67a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1090000000-3874035ababc196bcb7c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0axr-0930000000-30973405b882e1f077d4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-0790000000-b8b19a1eba5cdf7e5c42 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]- 171.83586 predictedDeepCCS 1.0 (2019) [M+H]+ 174.19397 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.2871 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