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Identification
Name1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Accession NumberDB07360
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: 464.487
Monoisotopic: 464.070085127
Chemical FormulaC19H15F3N6OS2
InChI KeyJJHXPDTVQKWKHA-UHFFFAOYSA-N
InChI
InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
IUPAC Name
3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea
SMILES
FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Aurora kinase AProteinunknownNot AvailableHumanO14965 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.965
Blood Brain Barrier+0.9787
Caco-2 permeable-0.6726
P-glycoprotein substrateNon-substrate0.5471
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IIInhibitor0.8511
Renal organic cation transporterNon-inhibitor0.618
CYP450 2C9 substrateNon-substrate0.6566
CYP450 2D6 substrateNon-substrate0.7806
CYP450 3A4 substrateNon-substrate0.5805
CYP450 1A2 substrateInhibitor0.8941
CYP450 2C9 inhibitorInhibitor0.7941
CYP450 2D6 inhibitorNon-inhibitor0.7154
CYP450 2C19 inhibitorInhibitor0.7923
CYP450 3A4 inhibitorInhibitor0.7541
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9403
Ames testNon AMES toxic0.5654
CarcinogenicityNon-carcinogens0.912
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7515 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.984
hERG inhibition (predictor II)Inhibitor0.5755
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 Solubility0.00349 mg/mLALOGPS
logP4ALOGPS
logP4.89ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area91.83 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity116.11 m3·mol-1ChemAxon
Polarizability43.76 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Thienopyrimidine
  • Secondary aliphatic/aromatic amine
  • Aminopyrimidine
  • 2,5-disubstituted 1,3-thiazole
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Thiophene
  • Thiazole
  • Azole
  • Urea
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine/tyrosine kinase activity
Specific Function:
Mitotic serine/threonine kinases that contributes to the regulation of cell cycle progression. Associates with the centrosome and the spindle microtubules during mitosis and plays a critical role in various mitotic events including the establishment of mitotic spindle, centrosome duplication, centrosome separation as well as maturation, chromosomal alignment, spindle assembly checkpoint, and cy...
Gene Name:
AURKA
Uniprot ID:
O14965
Molecular Weight:
45809.03 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 15:20 / Updated on August 17, 2016 12:24