(E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
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Identification
- Generic Name
- (E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
- DrugBank Accession Number
- DB07840
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 364.352
Monoisotopic: 364.102334025 - Chemical Formula
- C21H14F2N2O2
- Synonyms
- Not Available
- External IDs
- PLX-052
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFibroblast growth factor receptor 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MCTZMJQJFCGZBX-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)
- IUPAC Name
- 4-(3,5-difluorophenyl)-3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine
- SMILES
- COC1=CC=CC(=C1)C(=O)C1=CNC2=NC=CC(=C12)C1=CC(F)=CC(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11674979
- PubChem Substance
- 99444311
- ChemSpider
- 9849708
- ZINC
- ZINC000038224563
- PDBe Ligand
- GQL
- PDB Entries
- 3gql
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 logP 4.46 Chemaxon pKa (Strongest Acidic) 12.29 Chemaxon pKa (Strongest Basic) 2.68 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.98 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.55 m3·mol-1 Chemaxon Polarizability 34.84 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 + 0.9972 Blood Brain Barrier + 0.9405 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.5361 P-glycoprotein inhibitor I Inhibitor 0.6423 P-glycoprotein inhibitor II Inhibitor 0.7713 Renal organic cation transporter Non-inhibitor 0.6348 CYP450 2C9 substrate Non-substrate 0.7623 CYP450 2D6 substrate Non-substrate 0.7943 CYP450 3A4 substrate Substrate 0.5091 CYP450 1A2 substrate Inhibitor 0.8523 CYP450 2C9 inhibitor Inhibitor 0.7776 CYP450 2D6 inhibitor Non-inhibitor 0.5853 CYP450 2C19 inhibitor Inhibitor 0.7971 CYP450 3A4 inhibitor Inhibitor 0.8887 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8628 Ames test AMES toxic 0.5825 Carcinogenicity Non-carcinogens 0.9 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6528 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.894 hERG inhibition (predictor II) Non-inhibitor 0.6785
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-567f5069ca89d030ac76 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-2e451103b9d926271668 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-79a8d2b693aca3883a50 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0195000000-89774f8f5b3d124400c5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1009000000-a69f82a6b819b5f90769 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-0095000000-0e6ba02dd98b4a21d47d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsFibroblast growth factor receptor 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Tyrosine-protein kinase that acts as cell-surface receptor for fibroblast growth factors and plays an essential role in the regulation of embryonic development, cell proliferation, differentiation ...
- Gene Name
- FGFR1
- Uniprot ID
- P11362
- Uniprot Name
- Fibroblast growth factor receptor 1
- Molecular Weight
- 91866.935 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 21:26 / Updated at June 12, 2020 16:52