5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
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Identification
- Generic Name
- 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
- DrugBank Accession Number
- DB07073
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 266.359
Monoisotopic: 266.10889852 - Chemical Formula
- C13H18N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 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 dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Dialkylarylamines
- Alternative Parents
- Aryl alkyl ketones / Morpholines / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-thiazol-2-amine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Azole / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QDN0FW2IO9
- CAS number
- Not Available
- InChI Key
- DZXMARZBAUMWLK-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
- IUPAC Name
- 5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
- SMILES
- CC1(C)CC2=C(SC(=N2)N2CCOCC2)C(=O)C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 622262
- PubChem Substance
- 99443544
- ChemSpider
- 540668
- BindingDB
- 50261834
- ChEMBL
- CHEMBL469099
- ZINC
- ZINC000000229432
- PDBe Ligand
- 41A
- PDB Entries
- 3dpd
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 0.557 mg/mL ALOGPS logP 2.18 ALOGPS logP 2.11 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 16.54 Chemaxon pKa (Strongest Basic) 1.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 42.43 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 70.9 m3·mol-1 Chemaxon Polarizability 28.78 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 + 1.0 Blood Brain Barrier + 0.9529 Caco-2 permeable + 0.5641 P-glycoprotein substrate Substrate 0.6851 P-glycoprotein inhibitor I Inhibitor 0.7442 P-glycoprotein inhibitor II Inhibitor 0.6632 Renal organic cation transporter Non-inhibitor 0.5855 CYP450 2C9 substrate Non-substrate 0.7585 CYP450 2D6 substrate Non-substrate 0.6712 CYP450 3A4 substrate Substrate 0.6769 CYP450 1A2 substrate Inhibitor 0.5117 CYP450 2C9 inhibitor Inhibitor 0.6993 CYP450 2D6 inhibitor Non-inhibitor 0.9315 CYP450 2C19 inhibitor Inhibitor 0.804 CYP450 3A4 inhibitor Non-inhibitor 0.6832 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.754 Ames test Non AMES toxic 0.6118 Carcinogenicity Non-carcinogens 0.9113 Biodegradation Not ready biodegradable 0.9737 Rat acute toxicity 2.5854 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8065 hERG inhibition (predictor II) Inhibitor 0.5181
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fe0-1290000000-356b80dcfc9cc6d41998 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-f14d60103da4ae82f13b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-18ff92ea041101aa8c9b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-c95b10b3e548eb448ef4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0290000000-63a836cb8c7c7a4f1c87 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0920000000-c44f1145ca9b2248c9df Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01p9-0930000000-06a9a3094e761313ae6d 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]- 167.135 predictedDeepCCS 1.0 (2019) [M+H]+ 169.49301 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.58617 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recr...
- Gene Name
- PIK3CG
- Uniprot ID
- P48736
- Uniprot Name
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Molecular Weight
- 126452.625 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 21:18 / Updated at June 12, 2020 16:52