Identification
Name1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
Accession NumberDB07361
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients
IngredientUNIICASInChI KeyDetails
Sns-314 mesylateKGW32FDY3U 1146618-41-8FYCODPVDEFFWSR-UHFFFAOYSA-NDetails
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
CategoriesNot Available
UNII802IFJ0Z8X
CAS numberNot Available
WeightAverage: 430.934
Monoisotopic: 430.043728219
Chemical FormulaC18H15ClN6OS2
InChI KeyFAYAUAZLLLJJGH-UHFFFAOYSA-N
InChI
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
IUPAC Name
1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea
SMILES
ClC1=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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00971 mg/mLALOGPS
logP3.75ALOGPS
logP4.62ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area91.83 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity114.94 m3·mol-1ChemAxon
Polarizability42.35 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9605
Blood Brain Barrier+0.97
Caco-2 permeable-0.6407
P-glycoprotein substrateNon-substrate0.561
P-glycoprotein inhibitor INon-inhibitor0.6294
P-glycoprotein inhibitor IIInhibitor0.6467
Renal organic cation transporterNon-inhibitor0.5491
CYP450 2C9 substrateNon-substrate0.6533
CYP450 2D6 substrateNon-substrate0.7814
CYP450 3A4 substrateNon-substrate0.5468
CYP450 1A2 substrateInhibitor0.9181
CYP450 2C9 inhibitorInhibitor0.8185
CYP450 2D6 inhibitorNon-inhibitor0.6923
CYP450 2C19 inhibitorInhibitor0.8525
CYP450 3A4 inhibitorInhibitor0.7146
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9599
Ames testNon AMES toxic0.5709
CarcinogenicityNon-carcinogens0.9079
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5084 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.884
hERG inhibition (predictor II)Non-inhibitor0.621
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
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 ParentsThienopyrimidines / 2,5-disubstituted thiazoles / Aminopyrimidines and derivatives / Secondary alkylarylamines / Chlorobenzenes / Aryl chlorides / Imidolactams / Thiophenes / Heteroaromatic compounds / Ureas
SubstituentsN-phenylurea / Thienopyrimidine / 2,5-disubstituted 1,3-thiazole / Aminopyrimidine / Chlorobenzene / Halobenzene / Secondary aliphatic/aromatic amine / Aryl chloride / Aryl halide / Pyrimidine
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 ]
Drug created on September 15, 2010 15:20 / Updated on June 11, 2017 21:07