Identification
- Generic Name
- 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
- DrugBank Accession Number
- DB07525
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine (DB07525)
- Weight
- Average: 238.2845
Monoisotopic: 238.11061308 - Chemical Formula
- C15H14N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 1 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Methoxybenzene / Monocyclic benzene moiety show 11 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
- GHQCCHWTDLTMJT-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
- IUPAC Name
- 3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
- SMILES
- COC1=CC=CC(CC2=CNC3=C2C=CC=N3)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24180722
- PubChem Substance
- 99443996
- ChemSpider
- 22376728
- BindingDB
- 50065455
- ChEMBL
- CHEMBL1231606
- ZINC
- ZINC000024971421
- PDBe Ligand
- C4F
- PDB Entries
- 3c4f
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 0.0233 mg/mL ALOGPS logP 3.52 ALOGPS logP 3.16 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 16.08 Chemaxon pKa (Strongest Basic) 3.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.91 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.14 m3·mol-1 Chemaxon Polarizability 25.82 Å3 Chemaxon Number of Rings 3 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 + 0.9951 Caco-2 permeable - 0.6985 P-glycoprotein substrate Non-substrate 0.5375 P-glycoprotein inhibitor I Non-inhibitor 0.8493 P-glycoprotein inhibitor II Non-inhibitor 0.5897 Renal organic cation transporter Non-inhibitor 0.5946 CYP450 2C9 substrate Non-substrate 0.7509 CYP450 2D6 substrate Non-substrate 0.7226 CYP450 3A4 substrate Non-substrate 0.6016 CYP450 1A2 substrate Inhibitor 0.9305 CYP450 2C9 inhibitor Non-inhibitor 0.6034 CYP450 2D6 inhibitor Inhibitor 0.9289 CYP450 2C19 inhibitor Inhibitor 0.645 CYP450 3A4 inhibitor Inhibitor 0.6262 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.815 Ames test AMES toxic 0.7988 Carcinogenicity Non-carcinogens 0.9794 Biodegradation Not ready biodegradable 0.9502 Rat acute toxicity 2.4124 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.81 hERG inhibition (predictor II) Non-inhibitor 0.8358
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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 21:23 / Updated at June 12, 2020 16:52