5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

Identification

Name
5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
Accession Number
DB07073
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 266.359
Monoisotopic: 266.10889852
Chemical Formula
C13H18N2O2S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
622262
PubChem Substance
99443544
ChemSpider
540668
BindingDB
50261834
ChEMBL
CHEMBL469099
HET
41A
PDB Entries
3dpd

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.557 mg/mLALOGPS
logP2.18ALOGPS
logP2.11ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.31ChemAxon
pKa (Strongest Basic)1.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.43 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.9 m3·mol-1ChemAxon
Polarizability28.85 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9529
Caco-2 permeable+0.5641
P-glycoprotein substrateSubstrate0.6851
P-glycoprotein inhibitor IInhibitor0.7442
P-glycoprotein inhibitor IIInhibitor0.6632
Renal organic cation transporterNon-inhibitor0.5855
CYP450 2C9 substrateNon-substrate0.7585
CYP450 2D6 substrateNon-substrate0.6712
CYP450 3A4 substrateSubstrate0.6769
CYP450 1A2 substrateInhibitor0.5117
CYP450 2C9 inhibitorInhibitor0.6993
CYP450 2D6 inhibitorNon-inhibitor0.9315
CYP450 2C19 inhibitorInhibitor0.804
CYP450 3A4 inhibitorNon-inhibitor0.6832
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.754
Ames testNon AMES toxic0.6118
CarcinogenicityNon-carcinogens0.9113
BiodegradationNot ready biodegradable0.9737
Rat acute toxicity2.5854 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8065
hERG inhibition (predictor II)Inhibitor0.5181
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aryl ketone / Aryl alkyl ketone / Dialkylarylamine / Morpholine / Oxazinane / 1,3-thiazol-2-amine / Thiazole / Azole / Heteroaromatic compound / Ketone
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on December 01, 2017 15:45