E-7820
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- E-7820
- DrugBank Accession Number
- DB12505
- Background
E7820 has been investigated for the treatment of Colon Cancer and Rectal Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 336.37
Monoisotopic: 336.068096816 - Chemical Formula
- C17H12N4O2S
- Synonyms
- Not Available
- External IDs
- E7820
- ER-68203-00
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Benzenesulfonamides / Indoles / Benzenesulfonyl compounds / Benzonitriles / Substituted pyrroles / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Nitriles / Azacyclic compounds show 3 more
- Substituents
- Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzonitrile / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative / Indole show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TVH5K7949N
- CAS number
- 289483-69-8
- InChI Key
- LWGUASZLXHYWIV-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
- IUPAC Name
- 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
- SMILES
- CC1=C2C(=CNC2=C(NS(=O)(=O)C2=CC=CC(=C2)C#N)C=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 196970
- PubChem Substance
- 347828736
- ChemSpider
- 170592
- ZINC
- ZINC000000008704
- PDBe Ligand
- O6M
- PDB Entries
- 6pai / 6q0r
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Active Not Recruiting Treatment Acute Myeloid Leukemia / Chronic Myelomonocytic Leukemia / Myelodysplastic Syndrome 1 2 Completed Treatment Advanced Colorectal Cancer 1 1 Completed Treatment Advanced Solid Tumors 1 1 Completed Treatment Lymphoma / Neoplasm 1 1, 2 Terminated Treatment Colon Cancer / Rectal 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 0.0285 mg/mL ALOGPS logP 2.66 ALOGPS logP 2.79 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 7.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.54 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 90.46 m3·mol-1 Chemaxon Polarizability 34.33 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 splash10-0603-2903000000-638c2f20f423710c0c8a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-e5fc418d350cd979cd0c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0309000000-63d558fa7c5ea45143bb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-03f26f8938971364decc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-005c-6911000000-aa2ce31a5d4d54ebb24d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-0209000000-d5611c50f883f75c6aec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-2900000000-0864aca23f7564557777 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]- 197.1356016 predictedDarkChem Lite v0.1.0 [M-H]- 166.02449 predictedDeepCCS 1.0 (2019) [M+H]+ 168.38249 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.67271 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:39 / Updated at June 12, 2020 16:53