3-{[(2,2-dioxido-1,3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one
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Identification
- Generic Name
- 3-{[(2,2-dioxido-1,3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one
- DrugBank Accession Number
- DB08124
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 393.416
Monoisotopic: 393.078326673 - Chemical Formula
- C20H15N3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 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.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
- Secondary alkylarylamines / Benzenoids / Vinylogous amides / Sulfones / Oxazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Lactams / Oxacyclic compounds show 6 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dihydroindole 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
- FTQYGMLRLRXBPT-IDUWFGFVSA-N
- InChI
- InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
- IUPAC Name
- 5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2lambda6-benzothiophene-2,2-dione
- SMILES
- O=C1NC2=CC=C(C=C2\C1=C\NC1=CC2=C(CS(=O)(=O)C2)C=C1)C1=CN=CO1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288710
- PubChem Substance
- 99444595
- ChemSpider
- 4450814
- ChEMBL
- CHEMBL1234087
- ZINC
- ZINC000008552693
- PDBe Ligand
- LS3
- PDB Entries
- 1ke7
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 0.123 mg/mL ALOGPS logP 1.49 ALOGPS logP 0.52 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 10.93 Chemaxon pKa (Strongest Basic) 0.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 107.13 m3·mol-1 Chemaxon Polarizability 40.53 Å3 Chemaxon Number of Rings 5 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 + 0.9863 Blood Brain Barrier - 0.5232 Caco-2 permeable - 0.6009 P-glycoprotein substrate Substrate 0.5682 P-glycoprotein inhibitor I Inhibitor 0.5159 P-glycoprotein inhibitor II Non-inhibitor 0.8315 Renal organic cation transporter Non-inhibitor 0.8758 CYP450 2C9 substrate Non-substrate 0.6515 CYP450 2D6 substrate Non-substrate 0.8136 CYP450 3A4 substrate Substrate 0.551 CYP450 1A2 substrate Non-inhibitor 0.6056 CYP450 2C9 inhibitor Inhibitor 0.6328 CYP450 2D6 inhibitor Non-inhibitor 0.8597 CYP450 2C19 inhibitor Non-inhibitor 0.5282 CYP450 3A4 inhibitor Inhibitor 0.5391 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9142 Ames test Non AMES toxic 0.575 Carcinogenicity Non-carcinogens 0.682 Biodegradation Not ready biodegradable 0.9925 Rat acute toxicity 2.5212 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.968 hERG inhibition (predictor II) Inhibitor 0.5967
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-1874dc00384710631648 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-abc99dd24bffc7a37f80 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0039000000-354c24d7df25e2f304db Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1009000000-74a9d52358bd72fb1e8c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-0309000000-fd7cbdfa8d3329d5a5e5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4009000000-c65ef5c3a4a931193539 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]- 188.92964 predictedDeepCCS 1.0 (2019) [M+H]+ 191.28764 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.53358 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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 21:28 / Updated at June 12, 2020 16:52