NAV

S-3304

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

Identification

Generic Name
S-3304
DrugBank Accession Number
DB12149
Background

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.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 464.55
Monoisotopic: 464.08644948
Chemical Formula
C24H20N2O4S2
Synonyms
Not Available
External IDs
  • S 3304
  • S-3304
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 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
2,5-disubstituted thiophene / 3-alkylindole / Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Heteroaromatic compound
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BK459F050X
CAS number
203640-27-1
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

References

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

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentSolid Tumors1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1, 2CompletedTreatmentLung Cancer / Non-Small Cell Lung Cancer (NSCLC) / 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/MSsplash10-014i-0210900000-5dce26570eec7294d2bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0083900000-347ab6a3ce8e40f41093
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1431900000-dd9fc2c7c639fa69043c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0940500000-572704255007e7545790
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0910100000-f51df91ec7ebf692f03b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-005i-0931100000-d4b58173b83738208b77
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]-233.4529694
predicted
DarkChem Lite v0.1.0
[M-H]-194.81197
predicted
DeepCCS 1.0 (2019)
[M+H]+197.20753
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.12004
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:28 / Updated at June 12, 2020 16:53