3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE
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Identification
- Generic Name
- 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE
- DrugBank Accession Number
- DB08577
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 296.3205
Monoisotopic: 296.116092388 - Chemical Formula
- C17H16N2O3
- Synonyms
- Not Available
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolines
- Direct Parent
- Indolines
- Alternative Parents
- Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Dihydroindole / Heteroaromatic compound / Hydrocarbon derivative 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
- JNDVEAXZWJIOKB-JYRVWZFOSA-N
- InChI
- InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
- IUPAC Name
- 3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid
- SMILES
- CC1=CNC(\C=C2/C(=O)NC3=CC=CC=C23)=C1CCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289418
- PubChem Substance
- 99445048
- ChemSpider
- 4451396
- BindingDB
- 4882
- ChEMBL
- CHEMBL89363
- ZINC
- ZINC000003815485
- PDBe Ligand
- SU1
- PDB Entries
- 1fgi
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 0.214 mg/mL ALOGPS logP 2.09 ALOGPS logP 2.86 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.15 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.19 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 85.32 m3·mol-1 Chemaxon Polarizability 31.87 Å3 Chemaxon Number of Rings 3 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 + 0.9655 Blood Brain Barrier + 0.8852 Caco-2 permeable - 0.6724 P-glycoprotein substrate Substrate 0.5774 P-glycoprotein inhibitor I Non-inhibitor 0.9222 P-glycoprotein inhibitor II Non-inhibitor 0.9534 Renal organic cation transporter Non-inhibitor 0.8914 CYP450 2C9 substrate Non-substrate 0.7875 CYP450 2D6 substrate Non-substrate 0.8551 CYP450 3A4 substrate Non-substrate 0.5218 CYP450 1A2 substrate Inhibitor 0.5721 CYP450 2C9 inhibitor Non-inhibitor 0.6698 CYP450 2D6 inhibitor Non-inhibitor 0.8976 CYP450 2C19 inhibitor Non-inhibitor 0.7228 CYP450 3A4 inhibitor Non-inhibitor 0.5658 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7636 Ames test Non AMES toxic 0.7911 Carcinogenicity Non-carcinogens 0.9655 Biodegradation Not ready biodegradable 0.9798 Rat acute toxicity 2.4678 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9813 hERG inhibition (predictor II) Non-inhibitor 0.8919
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-89cccee41f2d420974d7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-1ff4fb1e616cad3a4a6e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-c7ada95dc3f1da662b34 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002r-0090000000-f8e59a77dabf690607e3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8980000000-5ff564d8673890b91d9b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pi0-0690000000-844103c7fe15e86c0c49 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]- 177.4906472 predictedDarkChem Lite v0.1.0 [M-H]- 169.97182 predictedDeepCCS 1.0 (2019) [M+H]+ 176.8581472 predictedDarkChem Lite v0.1.0 [M+H]+ 172.33012 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.8585472 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.42326 predictedDeepCCS 1.0 (2019)
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 21:32 / Updated at June 12, 2020 16:52