3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone
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Identification
- Generic Name
- 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone
- DrugBank Accession Number
- DB02058
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 335.3996
Monoisotopic: 335.163376931 - Chemical Formula
- C20H21N3O2
- Synonyms
- Not Available
- External IDs
- SU 4984
- SU-4984
- SU4984
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 UFibroblast growth factor receptor 2 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcetaminophen The serum concentration of Acetaminophen can be increased when it is combined with 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone. Carbimazole The therapeutic efficacy of Carbimazole can be decreased when used in combination with 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone. Follitropin The therapeutic efficacy of Follitropin can be decreased when used in combination with 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone. Levothyroxine The therapeutic efficacy of Levothyroxine can be decreased when used in combination with 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone. Liothyronine The therapeutic efficacy of Liothyronine can be decreased when used in combination with 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Indolines / Dialkylarylamines / Aniline and substituted anilines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Lactams / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkylarylamine show 17 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
- AZGZGRJOCKSSHA-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)
- IUPAC Name
- 4-{4-[(2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]phenyl}piperazine-1-carbaldehyde
- SMILES
- [H]N1C(=O)C(CC2=CC=C(C=C2)N2CCN(CC2)C=O)C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PDB Entries
- 1agw
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 0.105 mg/mL ALOGPS logP 2.29 ALOGPS logP 2.33 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 12.32 Chemaxon pKa (Strongest Basic) 3.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.65 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 99.11 m3·mol-1 Chemaxon Polarizability 37.09 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 + 0.9904 Blood Brain Barrier + 0.9948 Caco-2 permeable - 0.5765 P-glycoprotein substrate Substrate 0.6916 P-glycoprotein inhibitor I Inhibitor 0.9248 P-glycoprotein inhibitor II Inhibitor 0.7572 Renal organic cation transporter Inhibitor 0.5785 CYP450 2C9 substrate Non-substrate 0.8447 CYP450 2D6 substrate Substrate 0.5627 CYP450 3A4 substrate Substrate 0.6635 CYP450 1A2 substrate Non-inhibitor 0.5837 CYP450 2C9 inhibitor Non-inhibitor 0.7791 CYP450 2D6 inhibitor Non-inhibitor 0.5915 CYP450 2C19 inhibitor Inhibitor 0.57 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6774 Ames test Non AMES toxic 0.7796 Carcinogenicity Non-carcinogens 0.9486 Biodegradation Not ready biodegradable 0.9924 Rat acute toxicity 2.6276 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7463 hERG inhibition (predictor II) Inhibitor 0.8214
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-0aa13cec97f62dfbe3f4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00lu-2009000000-8c1c4b88352791607589 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0069000000-13f4785169b853b4a9f9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1019000000-5f1d0a81027eb24f665f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0cdu-0092000000-ff2a3ca24ef0bbeac284 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6w-6295000000-6ff2eb07ca9827df31b8 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]- 171.02101 predictedDeepCCS 1.0 (2019) [M+H]+ 173.37901 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.82191 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]
2. DetailsFibroblast growth factor receptor 2
- 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 cell proliferation, differentiation, migration and apoptosi...
- Gene Name
- FGFR2
- Uniprot ID
- P21802
- Uniprot Name
- Fibroblast growth factor receptor 2
- Molecular Weight
- 92024.29 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52