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LY-294002
Identification
- Name
- LY-294002
- Accession Number
- DB02656
- Description
Specific inhibitor of phosphatidylinositol 3-kinase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for LY-294002 (DB02656)
- Weight
- Average: 307.3432
Monoisotopic: 307.120843415 - Chemical Formula
- C19H17NO3
- Synonyms
- 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
- External IDs
- LY 294002
- LY-294002
- LY294002
- NSC-697286
- SF-1101
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 USerine/threonine-protein kinase pim-1 Not Available Humans UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 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
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.Not Available
- Food Interactions
- Not Available
Products
- Product Ingredients
Ingredient UNII CAS InChI Key LY-294002 hydrochloride Not Available Not Available OQZQSRICUOWBLW-UHFFFAOYSA-N
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrans
- Sub Class
- 1-benzopyrans
- Direct Parent
- Chromones
- Alternative Parents
- Dialkylarylamines / Pyranones and derivatives / Morpholines / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Chromone / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organochlorine compound, morpholines, chromones (CHEBI:65329)
Chemical Identifiers
- UNII
- 31M2U1DVID
- CAS number
- 154447-36-6
- InChI Key
- CZQHHVNHHHRRDU-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
- IUPAC Name
- 2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one
- SMILES
- O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C15195
- PubChem Compound
- 3973
- PubChem Substance
- 46504762
- ChemSpider
- 3835
- BindingDB
- 12915
- ChEBI
- 65329
- ChEMBL
- CHEMBL98350
- ZINC
- ZINC000000006014
- PDBe Ligand
- LY2
- PDB Entries
- 1e7v / 1yi3 / 4azt / 4cfk / 6g0d
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 0.127 mg/mL ALOGPS logP 3.46 ALOGPS logP 3.41 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 15.95 ChemAxon pKa (Strongest Basic) 3.47 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 38.77 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 98.5 m3·mol-1 ChemAxon Polarizability 32.75 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9943 Caco-2 permeable + 0.597 P-glycoprotein substrate Non-substrate 0.5198 P-glycoprotein inhibitor I Non-inhibitor 0.5554 P-glycoprotein inhibitor II Non-inhibitor 0.788 Renal organic cation transporter Non-inhibitor 0.5863 CYP450 2C9 substrate Non-substrate 0.852 CYP450 2D6 substrate Non-substrate 0.6473 CYP450 3A4 substrate Substrate 0.6371 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.907 CYP450 2D6 inhibitor Inhibitor 0.6066 CYP450 2C19 inhibitor Inhibitor 0.8994 CYP450 3A4 inhibitor Non-inhibitor 0.5061 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.527 Ames test AMES toxic 0.5727 Carcinogenicity Non-carcinogens 0.912 Biodegradation Not ready biodegradable 0.9166 Rat acute toxicity 2.3346 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7356 hERG inhibition (predictor II) Non-inhibitor 0.6569
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
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription factor binding
- Specific Function
- Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
- Gene Name
- PIM1
- Uniprot ID
- P11309
- Uniprot Name
- Serine/threonine-protein kinase pim-1
- Molecular Weight
- 45411.905 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]
- 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. [PubMed:10592235]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recr...
- Gene Name
- PIK3CG
- Uniprot ID
- P48736
- Uniprot Name
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Molecular Weight
- 126452.625 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. [PubMed:10592235]
Drug created on June 13, 2005 07:24 / Updated on August 01, 2020 07:44
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