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Identification
Name5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
Accession NumberDB07073
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 266.359
Monoisotopic: 266.10889852
Chemical FormulaC13H18N2O2S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassTertiary amines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Aryl alkyl ketone
  • Aryl ketone
  • Oxazinane
  • Morpholine
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Ketone
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 recruiting PH domain-containing proteins to the membrane, including AKT1 and PDPK1, activating signaling cascades involved in cell growth, survival, proliferation, motility and morphology. Links G-protein...
Gene Name:
PIK3CG
Uniprot ID:
P48736
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 ]
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Drug created on September 15, 2010 15:18 / Updated on August 17, 2016 12:24