PD-173952
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PD-173952
- DrugBank Accession Number
- DB17041
- Background
PD-173952 is a potent Myt1 kinase inhibitor.1
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 482.37
Monoisotopic: 481.1072303 - Chemical Formula
- C24H21Cl2N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 85GA4ESY8J
- CAS number
- 305820-75-1
- InChI Key
- XZEJMVDCQZRHLN-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
- IUPAC Name
- 6-(2,6-dichlorophenyl)-8-methyl-2-{[4-(morpholin-4-yl)phenyl]imino}-2H,3H,7H,8H-pyrido[2,3-d]pyrimidin-7-one
- SMILES
- CN1C(=O)C(=CC2=CNC(=NC3=CC=C(C=C3)N3CCOCC3)N=C12)C1=C(Cl)C=CC=C1Cl
References
- General References
- Wichapong K, Rohe A, Platzer C, Slynko I, Erdmann F, Schmidt M, Sippl W: Application of docking and QM/MM-GBSA rescoring to screen for novel Myt1 kinase inhibitors. J Chem Inf Model. 2014 Mar 24;54(3):881-93. doi: 10.1021/ci4007326. Epub 2014 Feb 13. [Article]
- External Links
- ChemSpider
- 4485897
- BindingDB
- 4213
- ChEMBL
- CHEMBL106772
- ZINC
- ZINC000013812765
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0256 mg/mL ALOGPS logP 4.47 ALOGPS logP 4.11 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.13 Chemaxon pKa (Strongest Basic) 5.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 132.47 m3·mol-1 Chemaxon Polarizability 50.03 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at October 11, 2022 17:42 / Updated at December 01, 2022 11:34