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Identification
Name2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID
Accession NumberDB07215
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: 478.484
Monoisotopic: 478.117412475
Chemical FormulaC23H21F3N2O4S
InChI KeyInChIKey=ILUPZUOBHCUBKB-UHFFFAOYSA-N
InChI
InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
IUPAC Name
2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
SMILES
CC1=C(SC(=N1)C1=CC=C(C=C1)C(F)(F)F)C(=O)NCC1=CC=C(OC(C)(C)C(O)=O)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Thiazolecarboxylic acid or derivatives
  • Thiazolecarboxamide
  • Phenylmethylamine
  • Phenol ether
  • Benzylamine
  • 2,4,5-trisubstituted 1,3-thiazole
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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+0.9819
Blood Brain Barrier-0.5896
Caco-2 permeable-0.652
P-glycoprotein substrateNon-substrate0.5937
P-glycoprotein inhibitor INon-inhibitor0.6866
P-glycoprotein inhibitor IINon-inhibitor0.5263
Renal organic cation transporterNon-inhibitor0.9118
CYP450 2C9 substrateNon-substrate0.7542
CYP450 2D6 substrateNon-substrate0.814
CYP450 3A4 substrateSubstrate0.5687
CYP450 1A2 substrateNon-inhibitor0.6835
CYP450 2C9 inhibitorInhibitor0.6223
CYP450 2D6 inhibitorNon-inhibitor0.8685
CYP450 2C19 inhibitorInhibitor0.5781
CYP450 3A4 inhibitorInhibitor0.8237
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8357
Ames testNon AMES toxic0.7111
CarcinogenicityNon-carcinogens0.6904
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3972 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9997
hERG inhibition (predictor II)Inhibitor0.5
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 Solubility0.000582 mg/mLALOGPS
logP4.75ALOGPS
logP4.92ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)0.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.52 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity127.06 m3·mol-1ChemAxon
Polarizability47.08 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:
Transcription coactivator activity
Specific Function:
Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription...
Gene Name:
NCOA1
Uniprot ID:
Q15788
Molecular Weight:
156755.44 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Ligand-activated transcription factor. Key regulator of lipid metabolism. Activated by the endogenous ligand 1-palmitoyl-2-oleoyl-sn-glycerol-3-phosphocholine (16:0/18:1-GPC). Activated by oleylethanolamide, a naturally occurring lipid that regulates satiety. Receptor for peroxisome proliferators such as hypolipidemic drugs and fatty acids. Regulates the peroxisomal beta-oxidation pathway of fa...
Gene Name:
PPARA
Uniprot ID:
Q07869
Molecular Weight:
52224.595 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 15:19 / Updated on August 17, 2016 12:24