Identification
- Generic Name
- PD-166326
- DrugBank Accession Number
- DB08339
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for PD-166326 (DB08339)
- Weight
- Average: 427.283
Monoisotopic: 426.06503119 - Chemical Formula
- C21H16Cl2N4O2
- Synonyms
- Not Available
- External IDs
- PD 166326
- PD-0166326
- PD-166326
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase ABL1 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.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
- Pyrido[2,3-d]pyrimidines / Aniline and substituted anilines / Benzyl alcohols / Dichlorobenzenes / Pyridinones / Aminopyrimidines and derivatives / Aryl chlorides / Heteroaromatic compounds / Lactams / Secondary amines show 7 more
- Substituents
- 1,3-dichlorobenzene / 3-phenylpyridine / Alcohol / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic alcohol / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0H77F2T4U3
- CAS number
- 185039-91-2
- InChI Key
- ZIQFYVPVJZEOFS-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
- IUPAC Name
- 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
- SMILES
- CN1C(=O)C(=CC2=CN=C(NC3=CC=CC(CO)=C3)N=C12)C1=C(Cl)C=CC=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447700
- PubChem Substance
- 99444810
- ChemSpider
- 394719
- BindingDB
- 3085
- ChEMBL
- CHEMBL327127
- ZINC
- ZINC000002047503
- PDBe Ligand
- P16
- PDB Entries
- 1opk / 1opl / 2fo0 / 2g2h
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 0.0135 mg/mL ALOGPS logP 3.99 ALOGPS logP 4.36 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 13.12 Chemaxon pKa (Strongest Basic) 0.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.35 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 114.68 m3·mol-1 Chemaxon Polarizability 43.18 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9133 Caco-2 permeable - 0.5882 P-glycoprotein substrate Non-substrate 0.6876 P-glycoprotein inhibitor I Non-inhibitor 0.8599 P-glycoprotein inhibitor II Inhibitor 0.6903 Renal organic cation transporter Non-inhibitor 0.7921 CYP450 2C9 substrate Non-substrate 0.6705 CYP450 2D6 substrate Non-substrate 0.8015 CYP450 3A4 substrate Substrate 0.559 CYP450 1A2 substrate Non-inhibitor 0.5364 CYP450 2C9 inhibitor Non-inhibitor 0.7637 CYP450 2D6 inhibitor Non-inhibitor 0.8716 CYP450 2C19 inhibitor Non-inhibitor 0.8899 CYP450 3A4 inhibitor Non-inhibitor 0.8607 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8473 Ames test Non AMES toxic 0.603 Carcinogenicity Non-carcinogens 0.8686 Biodegradation Not ready biodegradable 0.9878 Rat acute toxicity 2.2730 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9391 hERG inhibition (predictor II) Non-inhibitor 0.5453
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
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Syntaxin binding
- Specific Function
- Non-receptor tyrosine-protein kinase that plays a role in many key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, cell motility a...
- Gene Name
- ABL1
- Uniprot ID
- P00519
- Uniprot Name
- Tyrosine-protein kinase ABL1
- Molecular Weight
- 122871.435 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 21:30 / Updated at June 12, 2020 16:52