NAV

4SC-203

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

Identification

Generic Name
4SC-203
DrugBank Accession Number
DB12669
Background

4SC-203 has been used in trials studying the treatment of Acute Myeloid Leukemia.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 642.78
Monoisotopic: 642.27367291
Chemical Formula
C33H38N8O4S
Synonyms
Not Available
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
N-phenylureas / Methoxyanilines / Benzothiazoles / Phenoxy compounds / Methoxybenzenes / Anisoles / Toluenes / Alkyl aryl ethers / Aminopyrimidines and derivatives / N-methylpiperazines
show 10 more
Substituents
1,3-benzothiazole / 1,4-diazinane / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RFG3GJ6251
CAS number
895533-09-2
InChI Key
MAFACRSJGNJHCF-UHFFFAOYSA-N
InChI
InChI=1S/C33H38N8O4S/c1-21-6-9-27(43-3)26(16-21)37-32(42)39-33-38-24-8-7-22(17-30(24)46-33)36-31-23-18-28(44-4)29(19-25(23)34-20-35-31)45-15-5-10-41-13-11-40(2)12-14-41/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,39,42)
IUPAC Name
1-(2-methoxy-5-methylphenyl)-3-[6-({6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl}amino)-1,3-benzothiazol-2-yl]urea
SMILES
COC1=CC=C(C)C=C1NC(=O)NC1=NC2=CC=C(NC3=NC=NC4=CC(OCCCN5CCN(C)CC5)=C(OC)C=C34)C=C2S1

References

General References
Not Available
PubChem Compound
44467821
PubChem Substance
347828873
ChemSpider
52084013

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAcute Myeloid Leukemia1

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 Solubility0.00204 mg/mLALOGPS
logP4.42ALOGPS
logP5.4Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)10Chemaxon
pKa (Strongest Basic)8.02Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area126 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity181.5 m3·mol-1Chemaxon
Polarizability72.55 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0006-0100229000-3fdadc22b5d4e482bdf2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0400938000-a990619d5c7fd35f1910
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0800498000-eff7a372a6675f18e762
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ap3-0305493000-b0f9c21b68c7837dbd22
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900164000-70d3fe92c42b2e0e920b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ktf-0219865000-68f90579ea08af98053c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-239.77928
predicted
DeepCCS 1.0 (2019)
[M+H]+242.17485
predicted
DeepCCS 1.0 (2019)
[M+Na]+248.08736
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:33 / Updated at June 12, 2020 16:53