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Identification
Name1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea
Accession NumberDB07789
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: 494.454
Monoisotopic: 494.120875143
Chemical FormulaC18H17F3N10O2S
InChI KeyInChIKey=KNTGXMNWVXZIMW-UHFFFAOYSA-N
InChI
InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)
IUPAC Name
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-1-[(2Z)-5-[2-({6-[(1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl}amino)ethyl]-2,3-dihydro-1,3-thiazol-2-ylidene]urea
SMILES
CC1=CC(NC(=O)\N=C2\NC=C(CCNC3=NC=NC(NC4=NNC=N4)=C3)S2)=C(O1)C(F)(F)F
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentAminopyrimidines and derivatives
Alternative Parents
Substituents
  • Secondary aliphatic/aromatic amine
  • Aminopyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Thiazole
  • Furan
  • Azole
  • Isothiourea
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • 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+0.9649
Blood Brain Barrier+0.7773
Caco-2 permeable-0.611
P-glycoprotein substrateSubstrate0.5227
P-glycoprotein inhibitor INon-inhibitor0.6782
P-glycoprotein inhibitor IINon-inhibitor0.8697
Renal organic cation transporterNon-inhibitor0.7569
CYP450 2C9 substrateNon-substrate0.7516
CYP450 2D6 substrateNon-substrate0.8064
CYP450 3A4 substrateNon-substrate0.5221
CYP450 1A2 substrateNon-inhibitor0.5139
CYP450 2C9 inhibitorNon-inhibitor0.5287
CYP450 2D6 inhibitorNon-inhibitor0.8518
CYP450 2C19 inhibitorNon-inhibitor0.5404
CYP450 3A4 inhibitorNon-inhibitor0.8119
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5183
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.8309
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6335 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9271
hERG inhibition (predictor II)Non-inhibitor0.5123
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 Solubility0.201 mg/mLALOGPS
logP3.17ALOGPS
logP2.17ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.4ChemAxon
pKa (Strongest Basic)5.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.04 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity123.71 m3·mol-1ChemAxon
Polarizability45.79 Å3ChemAxon
Number of Rings4ChemAxon
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:
Serine/threonine-protein kinase that performs several important functions throughout M phase of the cell cycle, including the regulation of centrosome maturation and spindle assembly, the removal of cohesins from chromosome arms, the inactivation of anaphase-promoting complex/cyclosome (APC/C) inhibitors, and the regulation of mitotic exit and cytokinesis. Polo-like kinase proteins acts by bind...
Gene Name:
PLK1
Uniprot ID:
P53350
Molecular Weight:
68254.03 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 15:26 / Updated on August 17, 2016 12:24