1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
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Identification
- Generic Name
- 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
- DrugBank Accession Number
- DB07360
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 464.487
Monoisotopic: 464.070085127 - Chemical Formula
- C19H15F3N6OS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAurora kinase A Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-phenylureas
- Alternative Parents
- Trifluoromethylbenzenes / Thienopyrimidines / Secondary alkylarylamines / 2,5-disubstituted thiazoles / Aminopyrimidines and derivatives / Imidolactams / Thiophenes / Heteroaromatic compounds / Ureas / Azacyclic compounds show 6 more
- Substituents
- 2,5-disubstituted 1,3-thiazole / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonic acid derivative / Carbonyl group show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JJHXPDTVQKWKHA-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24880024
- PubChem Substance
- 99443831
- ChemSpider
- 23331485
- BindingDB
- 26315
- ChEMBL
- CHEMBL472193
- ZINC
- ZINC000020149037
- PDBe Ligand
- AK1
- PDB Entries
- 3d14
Clinical Trials
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
Property Value Source Water Solubility 0.00349 mg/mL ALOGPS logP 4 ALOGPS logP 4.89 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 7.38 Chemaxon pKa (Strongest Basic) 3.86 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 91.83 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 116.11 m3·mol-1 Chemaxon Polarizability 43.59 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.965 Blood Brain Barrier + 0.9787 Caco-2 permeable - 0.6726 P-glycoprotein substrate Non-substrate 0.5471 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Inhibitor 0.8511 Renal organic cation transporter Non-inhibitor 0.618 CYP450 2C9 substrate Non-substrate 0.6566 CYP450 2D6 substrate Non-substrate 0.7806 CYP450 3A4 substrate Non-substrate 0.5805 CYP450 1A2 substrate Inhibitor 0.8941 CYP450 2C9 inhibitor Inhibitor 0.7941 CYP450 2D6 inhibitor Non-inhibitor 0.7154 CYP450 2C19 inhibitor Inhibitor 0.7923 CYP450 3A4 inhibitor Inhibitor 0.7541 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9403 Ames test Non AMES toxic 0.5654 Carcinogenicity Non-carcinogens 0.912 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7515 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.984 hERG inhibition (predictor II) Inhibitor 0.5755
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0001900000-5c37585f7db9b8886839 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0920600000-b373d480565757a15821 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0011900000-8173becef3fc9634223b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gx0-0970300000-ec5d24f06629071bf93c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0931300000-1f09a572e695f0f654c9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-1910000000-e67b93f6371d707eca9b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.09479 predictedDeepCCS 1.0 (2019) [M+H]+ 196.45277 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.8383 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAurora kinase A
- Kind
- Protein
- Organism
- Humans
- 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 i...
- Gene Name
- AURKA
- Uniprot ID
- O14965
- Uniprot Name
- Aurora kinase A
- Molecular Weight
- 45809.03 Da
References
- 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 21:20 / Updated at June 12, 2020 16:52