NAV

1-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea

Identification

Generic Name
1-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
DrugBank Accession Number
DB07789
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 494.454
Monoisotopic: 494.120875143
Chemical Formula
C18H17F3N10O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase PLK1Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Aminopyrimidines and derivatives
Alternative Parents
Secondary alkylarylamines / 2,5-disubstituted thiazoles / Imidolactams / Triazoles / Heteroaromatic compounds / Furans / Ureas / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
1,2,4-triazole / 2,5-disubstituted 1,3-thiazole / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonic acid derivative
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
CL76HU6PN3
CAS number
Not Available
InChI Key
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-{5-[2-({6-[(1H-1,2,4-triazol-5-yl)amino]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea
SMILES
CC1=CC(NC(=O)NC2=NC=C(CCNC3=CC(NC4=NC=NN4)=NC=N3)S2)=C(O1)C(F)(F)F

References

General References
Not Available
PubChem Compound
24875313
PubChem Substance
99444260
ChemSpider
24670730
BindingDB
50314075
ChEMBL
CHEMBL1092830
ZINC
ZINC000034285233
PDBe Ligand
FRS
PDB Entries
3db6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP3.22Chemaxon
pKa (Strongest Acidic)7.36Chemaxon
pKa (Strongest Basic)4.43Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area158.57 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity121.82 m3·mol-1Chemaxon
Polarizability45.02 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0101900000-f95d21497a3dcd3263e2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-1900300000-b9df888809467b8778d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-0309700000-0b5dfc85e73aa7e6237d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3910100000-9a69a02139019b3579dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0731900000-333f4202e15d8bda3158
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gvk-2432900000-0bfa3c79855c35d85fff
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.30247
predicted
DeepCCS 1.0 (2019)
[M+H]+204.69804
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.61058
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase PLK1
Kind
Protein
Organism
Humans
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 o...
Gene Name
PLK1
Uniprot ID
P53350
Uniprot Name
Serine/threonine-protein kinase PLK1
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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52