PD173955
Identification
- Name
- PD173955
- Accession Number
- DB02567
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for PD173955 (DB02567)
- Weight
- Average: 443.349
Monoisotopic: 442.042187258 - Chemical Formula
- C21H16Cl2N4OS
- Synonyms
- 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase transforming protein Abl Not Available Abelson murine leukemia virus - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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.
Drug Interaction Unlock Additional DataAbaloparatide The therapeutic efficacy of Abaloparatide can be decreased when used in combination with PD173955. Acetaminophen The serum concentration of Acetaminophen can be increased when it is combined with PD173955. Carbimazole The therapeutic efficacy of Carbimazole can be decreased when used in combination with PD173955. Follitropin The therapeutic efficacy of Follitropin can be decreased when used in combination with PD173955. Levothyroxine The therapeutic efficacy of Levothyroxine can be decreased when used in combination with PD173955. Liothyronine The therapeutic efficacy of Liothyronine can be decreased when used in combination with PD173955. Liotrix The therapeutic efficacy of Liotrix can be decreased when used in combination with PD173955. Methimazole The therapeutic efficacy of Methimazole can be decreased when used in combination with PD173955. Parathyroid hormone The therapeutic efficacy of Parathyroid hormone can be decreased when used in combination with PD173955. Potassium Iodide The therapeutic efficacy of Potassium Iodide can be decreased when used in combination with PD173955. Additional Data Available- Extended DescriptionExtended Description
Extended description of the mechanism of action and particular properties of each drug interaction.
Learn more - Severity
- Evidence Level
- ActionAction
An effect category for each drug interaction. Know how this interaction affects the subject drug.
Learn more
- Food Interactions
- Not Available
Products
Categories
- Drug Categories
- 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
- Pyrido[2,3-d]pyrimidines / Thiophenol ethers / Aniline and substituted anilines / Dichlorobenzenes / Alkylarylthioethers / Aminopyrimidines and derivatives / Pyridinones / Aryl chlorides / Heteroaromatic compounds / Lactams show 8 more
- Substituents
- 1,3-dichlorobenzene / 3-phenylpyridine / Alkylarylthioether / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl thioether show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- aryl sulfide, dichlorobenzene, pyridopyrimidine (CHEBI:49791)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VAARYSWULJUGST-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
- IUPAC Name
- 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
- SMILES
- CSC1=CC=CC(NC2=NC=C3C=C(C(=O)N(C)C3=N2)C2=C(Cl)C=CC=C2Cl)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447077
- PubChem Substance
- 46504639
- ChemSpider
- 394270
- BindingDB
- 6568
- ChEBI
- 49791
- ChEMBL
- CHEMBL386051
- ZINC
- ZINC000002047743
- PDBe Ligand
- P17
- PDB Entries
- 1m52 / 5ia3
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 0.000616 mg/mL ALOGPS logP 5.09 ALOGPS logP 5.76 ChemAxon logS -5.9 ALOGPS pKa (Strongest Acidic) 12.99 ChemAxon pKa (Strongest Basic) 1.51 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 58.12 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 120.63 m3·mol-1 ChemAxon Polarizability 45.05 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five No ChemAxon Ghose Filter No 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 + 0.9443 Caco-2 permeable + 0.6189 P-glycoprotein substrate Non-substrate 0.7919 P-glycoprotein inhibitor I Non-inhibitor 0.6451 P-glycoprotein inhibitor II Inhibitor 0.5574 Renal organic cation transporter Non-inhibitor 0.7896 CYP450 2C9 substrate Non-substrate 0.708 CYP450 2D6 substrate Non-substrate 0.8155 CYP450 3A4 substrate Substrate 0.6377 CYP450 1A2 substrate Inhibitor 0.5239 CYP450 2C9 inhibitor Non-inhibitor 0.609 CYP450 2D6 inhibitor Non-inhibitor 0.9161 CYP450 2C19 inhibitor Non-inhibitor 0.653 CYP450 3A4 inhibitor Non-inhibitor 0.6399 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8041 Ames test Non AMES toxic 0.5423 Carcinogenicity Non-carcinogens 0.895 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3209 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9794 hERG inhibition (predictor II) Inhibitor 0.5096
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Abelson murine leukemia virus
- Pharmacological action
- Unknown
- General Function
- Non-membrane spanning protein tyrosine kinase activity
- Specific Function
- Not Available
- Gene Name
- ABL
- Uniprot ID
- P00521
- Uniprot Name
- Tyrosine-protein kinase transforming protein Abl
- Molecular Weight
- 81871.395 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on August 01, 2020 07:43
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