LY-295501
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- LY-295501
- DrugBank Accession Number
- DB12574
- Background
ILX-295501 has been used in trials studying the treatment of Ovarian Cancer, Metastatic Cancer, Fallopian Tube Cancer, and Primary Peritoneal Cavity Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 387.23
Monoisotopic: 385.9894834 - Chemical Formula
- C15H12Cl2N2O4S
- Synonyms
- Not Available
- External IDs
- ILX-295501
- LY295501
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-phenylureas
- Alternative Parents
- Coumarans / Dichlorobenzenes / Sulfonylureas / Alkyl aryl ethers / Aryl chlorides / Organosulfonic acids and derivatives / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Oxacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,2-dichlorobenzene / Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Carbonic acid derivative / Carbonyl group / Chlorobenzene / Coumaran show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 240Y4YO0TN
- CAS number
- 150869-74-2
- InChI Key
- VAMFSFIPDOODFH-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-sulfonyl)urea
- SMILES
- ClC1=C(Cl)C=C(NC(=O)NS(=O)(=O)C2=CC=C3OCCC3=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 127737
- PubChem Substance
- 347828796
- ChemSpider
- 113312
- ChEMBL
- CHEMBL307177
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Withdrawn Treatment Fallopian Tube Cancer / Metastatic Cancer / Ovarian Cancer / Primary Peritoneal Cancer 1
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 0.00833 mg/mL ALOGPS logP 4.03 ALOGPS logP 3.57 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.6 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.5 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 92.3 m3·mol-1 Chemaxon Polarizability 36.06 Å3 Chemaxon Number of Rings 3 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03xr-3902000000-b9b132fd288de1582007 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-044b74a252a2998de58b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001j-0904000000-e2d44a8835f56955800f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0913000000-a7135ae15314e512cb37 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2955000000-e1ab118b793b6b9b6025 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0942000000-f22f0e1a2ed2c286d27d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9200000000-523bff4073624c65d2e5 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]- 184.08244 predictedDeepCCS 1.0 (2019) [M+H]+ 186.44044 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.98935 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:58 / Updated at June 12, 2020 16:53