2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
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Identification
- Generic Name
- 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
- DrugBank Accession Number
- DB08789
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 367.253
Monoisotopic: 366.01088713 - Chemical Formula
- C15H12Cl2N4OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-alpha 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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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
- Phenylpyrimidines
- Alternative Parents
- Thienopyrimidines / Pyrimidinecarboxamides / Thiophene carboxamides / 2,3,5-trisubstituted thiophenes / 2-heteroaryl carboxamides / Dichlorobenzenes / Aminopyrimidines and derivatives / Aryl chlorides / Heteroaromatic compounds / Secondary carboxylic acid amides show 8 more
- Substituents
- 1,3-dichlorobenzene / 2,3,5-trisubstituted thiophene / 2-heteroaryl carboxamide / 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride show 25 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
- YPEOXUOUTBMBCX-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
- IUPAC Name
- 2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
- SMILES
- CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129601
- PubChem Substance
- 99445260
- ChemSpider
- 24628301
- BindingDB
- 33233
- ChEMBL
- CHEMBL563168
- ZINC
- ZINC000036966108
- PDBe Ligand
- ZZ6
- PDB Entries
- 2wi6
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 0.00275 mg/mL ALOGPS logP 3.76 ALOGPS logP 3.95 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 13.9 Chemaxon pKa (Strongest Basic) 2.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 93.54 m3·mol-1 Chemaxon Polarizability 36.01 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8815 Caco-2 permeable - 0.6063 P-glycoprotein substrate Non-substrate 0.6127 P-glycoprotein inhibitor I Non-inhibitor 0.6974 P-glycoprotein inhibitor II Non-inhibitor 0.5448 Renal organic cation transporter Non-inhibitor 0.7826 CYP450 2C9 substrate Non-substrate 0.8397 CYP450 2D6 substrate Non-substrate 0.8518 CYP450 3A4 substrate Non-substrate 0.5244 CYP450 1A2 substrate Inhibitor 0.8371 CYP450 2C9 inhibitor Inhibitor 0.5587 CYP450 2D6 inhibitor Non-inhibitor 0.849 CYP450 2C19 inhibitor Inhibitor 0.747 CYP450 3A4 inhibitor Non-inhibitor 0.6426 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8403 Ames test Non AMES toxic 0.6307 Carcinogenicity Non-carcinogens 0.7973 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6425 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9873 hERG inhibition (predictor II) Non-inhibitor 0.615
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00fr-2109000000-022583025747a627e72e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-4cda0e10e393b1bb1830 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-3a9763a474300515d392 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-0d4049dae50124c3dc6e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-8089000000-7ad4c8902a1dc3f5fade Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0429000000-10103343b08942921819 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9150000000-1b198ef5444c877376e5 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]- 175.26437 predictedDeepCCS 1.0 (2019) [M+H]+ 177.62238 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.60545 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat shock protein HSP 90-alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tpr domain binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AA1
- Uniprot ID
- P07900
- Uniprot Name
- Heat shock protein HSP 90-alpha
- Molecular Weight
- 84659.015 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 21:34 / Updated at June 12, 2020 16:52