3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
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Identification
- Generic Name
- 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
- DrugBank Accession Number
- DB08788
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 353.398
Monoisotopic: 353.094645439 - Chemical Formula
- C17H15N5O2S
- 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Thienopyridines / Pyridinecarboxamides / Thiophene carboxamides / 2-heteroaryl carboxamides / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aminopyridines and derivatives / Imidolactams / Aminothiophenes show 10 more
- Substituents
- 2-heteroaryl carboxamide / 4-phenylpyridine / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyridine / Aminothiophene / Aromatic heteropolycyclic compound / Azacycle / Benzenoid 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
- UOPQHPBCVYHSFF-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
- IUPAC Name
- 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
- SMILES
- CCOC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1C(N)=C(S2)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1916699
- PubChem Substance
- 99445259
- ChemSpider
- 1473525
- BindingDB
- 33225
- ChEMBL
- CHEMBL554496
- ZINC
- ZINC000019940178
- PDBe Ligand
- ZZ5
- PDB Entries
- 2wi5
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 0.0353 mg/mL ALOGPS logP 1.95 ALOGPS logP 2.27 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.04 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 141.04 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.84 m3·mol-1 Chemaxon Polarizability 36.4 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 + 0.9973 Blood Brain Barrier + 0.9048 Caco-2 permeable - 0.6059 P-glycoprotein substrate Non-substrate 0.7179 P-glycoprotein inhibitor I Non-inhibitor 0.671 P-glycoprotein inhibitor II Inhibitor 0.5661 Renal organic cation transporter Non-inhibitor 0.8579 CYP450 2C9 substrate Non-substrate 0.7728 CYP450 2D6 substrate Non-substrate 0.8267 CYP450 3A4 substrate Non-substrate 0.5179 CYP450 1A2 substrate Inhibitor 0.8173 CYP450 2C9 inhibitor Inhibitor 0.6501 CYP450 2D6 inhibitor Non-inhibitor 0.7526 CYP450 2C19 inhibitor Inhibitor 0.7808 CYP450 3A4 inhibitor Non-inhibitor 0.6462 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7007 Ames test AMES toxic 0.5692 Carcinogenicity Non-carcinogens 0.8732 Biodegradation Not ready biodegradable 0.9885 Rat acute toxicity 2.2030 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9952 hERG inhibition (predictor II) Non-inhibitor 0.5324
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-0059000000-cd1baec6ca8424eeae3c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-0009000000-04a14361bf9afbd70612 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0019000000-cb370344586a6455164d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0le9-1089000000-20907ed031855c6a0b9d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-015c-0191000000-dd323053a2f60f6cc373 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05ur-0092000000-a178657c870e87265fb8 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]- 177.06296 predictedDeepCCS 1.0 (2019) [M+H]+ 179.42094 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.19069 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