NAV

E-7820

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
3D
Similar Structures
Weight
Average: 336.37
Monoisotopic: 336.068096816
Chemical Formula
C17H12N4O2S
Synonyms
Not Available
External IDs
  • E7820
  • ER-68203-00
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
196970
PubChem Substance
347828736
ChemSpider
170592
ZINC
ZINC000000008704
PDBe Ligand
O6M
PDB Entries
6pai / 6q0r

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentAcute Myeloid Leukemia / Chronic Myelomonocytic Leukemia / Myelodysplastic Syndrome1
2CompletedTreatmentAdvanced Colorectal Cancer1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentLymphoma / Neoplasm1
1, 2TerminatedTreatmentColon Cancer / Rectal Cancer1

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
PropertyValueSource
Water Solubility0.0285 mg/mLALOGPS
logP2.66ALOGPS
logP2.79Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.54 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity90.46 m3·mol-1Chemaxon
Polarizability34.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0603-2903000000-638c2f20f423710c0c8a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-e5fc418d350cd979cd0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0309000000-63d558fa7c5ea45143bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-03f26f8938971364decc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-005c-6911000000-aa2ce31a5d4d54ebb24d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0209000000-d5611c50f883f75c6aec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-0864aca23f7564557777
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.1356016
predicted
DarkChem Lite v0.1.0
[M-H]-166.02449
predicted
DeepCCS 1.0 (2019)
[M+H]+168.38249
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.67271
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:39 / Updated at June 12, 2020 16:53