N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
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Identification
- Generic Name
- N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
- DrugBank Accession Number
- DB07220
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 453.557
Monoisotopic: 453.183460445 - Chemical Formula
- C23H27N5O3S
- 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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Phenylpiperidines
- Direct Parent
- Phenylpiperidines
- Alternative Parents
- Sulfanilides / Phenylacetamides / Indazoles / Aniline and substituted anilines / Dialkylarylamines / N-arylamides / Gamma sultams / Organic sulfonamides / Imidolactams / Organosulfonamides show 9 more
- Substituents
- Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzopyrazole / Carbonyl group / Carboxamide group show 26 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
- ZXYIRNXOAJYLCU-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
- IUPAC Name
- N-[5-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide
- SMILES
- O=C(CC1=CC=C(C=C1)N1CCCCC1)NC1=NNC2=C1C=C(C=C2)N1CCCS1(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10138993
- PubChem Substance
- 99443691
- ChemSpider
- 8314505
- BindingDB
- 50237845
- ChEMBL
- CHEMBL258040
- ZINC
- ZINC000020149031
- PDBe Ligand
- 740
- PDB Entries
- 2r64
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 0.0987 mg/mL ALOGPS logP 3.36 ALOGPS logP 2.56 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 11.24 Chemaxon pKa (Strongest Basic) 5.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.4 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 127.14 m3·mol-1 Chemaxon Polarizability 48.93 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 + 0.9958 Blood Brain Barrier + 0.783 Caco-2 permeable - 0.6494 P-glycoprotein substrate Substrate 0.6589 P-glycoprotein inhibitor I Inhibitor 0.6626 P-glycoprotein inhibitor II Non-inhibitor 0.6854 Renal organic cation transporter Non-inhibitor 0.7774 CYP450 2C9 substrate Non-substrate 0.6789 CYP450 2D6 substrate Non-substrate 0.7123 CYP450 3A4 substrate Substrate 0.556 CYP450 1A2 substrate Non-inhibitor 0.6418 CYP450 2C9 inhibitor Non-inhibitor 0.6289 CYP450 2D6 inhibitor Non-inhibitor 0.8749 CYP450 2C19 inhibitor Inhibitor 0.5385 CYP450 3A4 inhibitor Non-inhibitor 0.7086 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.81 Ames test Non AMES toxic 0.6077 Carcinogenicity Non-carcinogens 0.6974 Biodegradation Not ready biodegradable 0.9472 Rat acute toxicity 2.5232 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6327 hERG inhibition (predictor II) Inhibitor 0.7463
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-0010900000-940f62f732e9dca03538 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-40a7da7e9a1b66f9109c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0591500000-ecdd6be6c7edc3f66933 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0011900000-00c1b891fcee097dfed2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-2930100000-d653c0aa4907132302f0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0477900000-72f26cad0c035a61b60d 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]- 201.63844 predictedDeepCCS 1.0 (2019) [M+H]+ 203.99644 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.95609 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 21:19 / Updated at June 12, 2020 16:52