3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
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Identification
- Generic Name
- 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
- DrugBank Accession Number
- DB06897
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 407.893
Monoisotopic: 407.14005467 - Chemical Formula
- C23H22ClN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase PLK1 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 isoxazolopyridines. These are aromatic compounds containing an isoxazole ring fused to a pyridine ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoxazolopyridines
- Sub Class
- Not Available
- Direct Parent
- Isoxazolopyridines
- Alternative Parents
- Secondary alkylarylamines / Chlorobenzenes / Aminopyridines and derivatives / Imidolactams / Aryl chlorides / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary alcohols show 3 more
- Substituents
- 1,2-oxazolopyridine / Alcohol / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid show 19 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
- MMGKIHLBFPJYJL-HNNXBMFYSA-N
- InChI
- InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1
- IUPAC Name
- 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}-[1,2]oxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
- SMILES
- [H][C@@](C)(NC1=CC2=C(ON=C2C2=CC(Cl)=CC(CCCO)=C2)C=N1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24941248
- PubChem Substance
- 99443368
- ChemSpider
- 24705634
- BindingDB
- 24934
- ChEMBL
- CHEMBL490814
- ZINC
- ZINC000034285229
- PDBe Ligand
- 1FR
- PDB Entries
- 3db8
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 0.0221 mg/mL ALOGPS logP 5.34 ALOGPS logP 4.95 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 15.96 Chemaxon pKa (Strongest Basic) 2.17 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.18 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 116.95 m3·mol-1 Chemaxon Polarizability 43.85 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9633 Caco-2 permeable - 0.563 P-glycoprotein substrate Non-substrate 0.6909 P-glycoprotein inhibitor I Non-inhibitor 0.7938 P-glycoprotein inhibitor II Inhibitor 0.6559 Renal organic cation transporter Non-inhibitor 0.8438 CYP450 2C9 substrate Non-substrate 0.8038 CYP450 2D6 substrate Non-substrate 0.7913 CYP450 3A4 substrate Non-substrate 0.5419 CYP450 1A2 substrate Inhibitor 0.8205 CYP450 2C9 inhibitor Non-inhibitor 0.5528 CYP450 2D6 inhibitor Non-inhibitor 0.6853 CYP450 2C19 inhibitor Inhibitor 0.6094 CYP450 3A4 inhibitor Inhibitor 0.7278 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6788 Ames test AMES toxic 0.5512 Carcinogenicity Non-carcinogens 0.7231 Biodegradation Not ready biodegradable 0.9873 Rat acute toxicity 2.5675 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6956 hERG inhibition (predictor II) Non-inhibitor 0.6202
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0003900000-a2e41a25439335f18431 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0550-1009300000-8cae316f560c3785c80b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-774672a240dc533d7b15 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-057i-5059100000-7f94e4285f88eaedad3d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0avi-0149100000-1e5035527b9728826310 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9262100000-ea9f48cd048598239fa3 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]- 182.13835 predictedDeepCCS 1.0 (2019) [M+H]+ 184.49635 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.61812 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase PLK1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase that performs several important functions throughout M phase of the cell cycle, including the regulation of centrosome maturation and spindle assembly, the removal o...
- Gene Name
- PLK1
- Uniprot ID
- P53350
- Uniprot Name
- Serine/threonine-protein kinase PLK1
- Molecular Weight
- 68254.03 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 21:17 / Updated at June 12, 2020 16:52