S-3304

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
S-3304
Accession Number
DB12149
Type
Small Molecule
Groups
Investigational
Description

S-3304 has been used in trials studying the treatment of Lung Cancer, Solid Tumors, Non Small Cell Lung Cancer, Stage IIIB Non Small Cell Lung Cancer, and Stage IIIA Non Small Cell Lung Cancer, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
S 3304 / S-3304
Categories
UNII
BK459F050X
CAS number
203640-27-1
Weight
Average: 464.55
Monoisotopic: 464.08644948
Chemical Formula
C24H20N2O4S2
InChI Key
YWCLDDLVLSQGSZ-JOCHJYFZSA-N
InChI
InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1
IUPAC Name
(2R)-3-(1H-indol-3-yl)-2-{5-[2-(4-methylphenyl)ethynyl]thiophene-2-sulfonamido}propanoic acid
SMILES
CC1=CC=C(C=C1)C#CC1=CC=C(S1)S(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
PitavastatinThe serum concentration of Pitavastatin can be decreased when it is combined with S-3304.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10718956
PubChem Substance
347828445
ChemSpider
8894295
BindingDB
50063129
ChEMBL
CHEMBL297792

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentTumors, Solid1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1, 2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Lung Cancers / Stage IIIA Non Small Cell Lung Cancer / Stage IIIB Non Small Cell Lung 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 Solubility0.00163 mg/mLALOGPS
logP2.93ALOGPS
logP5.32ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.26 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity118.32 m3·mol-1ChemAxon
Polarizability49.31 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
3-alkylindoles / Toluenes / 2,5-disubstituted thiophenes / Substituted pyrroles / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds
show 4 more
Substituents
Alpha-amino acid or derivatives / 3-alkylindole / Indole / Indole or derivatives / Toluene / 2,5-disubstituted thiophene / Monocyclic benzene moiety / Substituted pyrrole / Organosulfonic acid amide / Benzenoid
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:28 / Updated on November 02, 2018 07:20