6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine

Identification

Name
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine
Accession Number
DB08352
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: 353.413
Monoisotopic: 353.099811044
Chemical Formula
C19H16FN3OS
InChI Key
FQYJTHIYAQQJAB-UHFFFAOYSA-N
InChI
InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)
IUPAC Name
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(propan-2-yl)-1,3-benzothiazol-2-amine
SMILES
CC(C)NC1=NC2=C(S1)C=C(C=C2)C1=C(N=CO1)C1=CC=CC=C1F

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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
24755476
PubChem Substance
99444823
ChemSpider
22377929
BindingDB
50235899
ChEMBL
CHEMBL257341
HET
P41
PDB Entries
3c5u

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 Solubility0.0164 mg/mLALOGPS
logP5.13ALOGPS
logP4.73ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.34ChemAxon
pKa (Strongest Basic)2.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.95 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.67 m3·mol-1ChemAxon
Polarizability36.91 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9392
Caco-2 permeable-0.5118
P-glycoprotein substrateNon-substrate0.7394
P-glycoprotein inhibitor IInhibitor0.6948
P-glycoprotein inhibitor IIInhibitor0.7117
Renal organic cation transporterNon-inhibitor0.9013
CYP450 2C9 substrateNon-substrate0.7827
CYP450 2D6 substrateNon-substrate0.8462
CYP450 3A4 substrateSubstrate0.5125
CYP450 1A2 substrateInhibitor0.9156
CYP450 2C9 inhibitorInhibitor0.6418
CYP450 2D6 inhibitorNon-inhibitor0.9397
CYP450 2C19 inhibitorInhibitor0.8608
CYP450 3A4 inhibitorNon-inhibitor0.8308
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9822
Ames testNon AMES toxic0.597
CarcinogenicityNon-carcinogens0.8191
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3786 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9738
hERG inhibition (predictor II)Non-inhibitor0.5155
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 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 phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxazoles
Direct Parent
Phenyl-1,3-oxazoles
Alternative Parents
Benzothiazoles / Secondary alkylarylamines / Fluorobenzenes / 4,5-disubstituted oxazoles / Aryl fluorides / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Phenyl-1,3-oxazole / 1,3-benzothiazole / 4,5-disubstituted 1,3-oxazole / Fluorobenzene / Halobenzene / Secondary aliphatic/aromatic amine / Aryl halide / Monocyclic benzene moiety / 1,3-thiazol-2-amine / Benzenoid
show 16 more
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
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 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 15:31 / Updated on December 01, 2017 16:03