DT-061 (SMAP) - ≥99% , CAS No.1809427-19-7

CAS: 1809427-19-7 Cat. No.: D414171 Molecular Weight: 520.52

GRADE & PURITY ≥99%

Synonyms

N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide | SMAP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

DT-061 (SMAP) DT-061 (SMAP) is a bioavailable PP2A activator. It decreases cell viability in HCC827 and HCC3255 cell lines, with IC50 values of 14.3 μM and 12.4 μM respectively.

Targets

PP2A

In vivo

PP2A reactivation using single agent SMAP DT-061 is a well-tolerated and orally bioavailable therapeutic strategy that is as efficacious as a combination of kinase inhibitors in antagonizing EGFR-driven TKI-resistant LUAD models. Furthermore, treatment with SMAP can overcome resistance in those models, with an even greater effect when combined with afatinib.

Cell Research(from reference)

Cell lines：HCC827 and H3255 cell lines 

Concentrations：2.5, 5, 7.5, 10, 12.5, 15, 17.5, or 20 μM 

Incubation Time：48 h 

Specifications

Synonyms

N-[(1R, 2R, 3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide | SMAP

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

DT-061 (SMAP) is a bioavailable PP2A activator. It decreases cell viability in HCC827 and HCC3255 cell lines, with IC50 values of 14.3 μM and 12.4 μM respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥99%

Product Properties

• ALogP: 6.459
• hba_count: 4
• HBD Count: 2
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504772690
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772690
• Canonical Smiles: C1CC(C(C(C1)N2C3=CC=CC=C3OC4=CC=CC=C42)O)NS(=O)(=O)C5=CC=C(C=C5)OC(F)(F)F
• IUPAC Name: N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
• InChIKey: WGKGADVPRVLHHZ-ZHRMCQFGSA-N
• INCHI: 1S/C25H23F3N2O5S/c26-25(27,28)35-16-12-14-17(15-13-16)36(32,33)29-18-6-5-9-21(24(18)31)30-19-7-1-3-10-22(19)34-23-11-4-2-8-20(23)30/h1-4,7-8,10-15,18,21,24,29,31H,5-6,9H2/t18-,21+,24+/m1/s1
• Isomeric SMILES: C1C[C@H]([C@@H]([C@H](C1)N2C3=CC=CC=C3OC4=CC=CC=C42)O)NS(=O)(=O)C5=CC=C(C=C5)OC(F)(F)F
• Alternate CAS: 1809427-18-6
• Molecular Weight: 520.52
• Reaxy-Rn: 28745643
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28745643&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Phenoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Phenoxazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-substituted phenoxazines
• Alternative Parents: Alkyldiarylamines Diarylethers Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Cyclohexylamines Cyclohexanols Organosulfonamides Aminosulfonyl compounds Trihalomethanes Cyclic alcohols and derivatives 1,2-aminoalcohols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-substituted phenoxazine - Alkyldiarylamine - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Cyclohexylamine - Cyclohexanol - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Cyclic alcohol - Trihalomethane - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NCI-H358 (882 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (192.11 mM); Ethanol: 50 mg/mL (96.05 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 192.115576730961
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 520.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 520.128 Da
• Monoisotopic Mass: 520.128 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 824.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1