Gefitinib-based PROTAC 3 - Moligand™, ≥98%(HPLC) , CAS No.2230821-27-7

CAS: 2230821-27-7 Cat. No.: G287801 Molecular Weight: 934.52 PubChem CID: 135156947

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

Gefitinib-based Proteolysis-targeting Chimera 3 | Iressa-based PROTAC 3 | (2S,4R)-1-((S)-2-(3-(2-((5-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)pentyl)oxy)ethoxy)propanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-y

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

PROTAC

Overview

Product Introduction

Gefitinib-based PROTAC 3 which conjugates an EGFR binding element to a VHL ligand via a linker induces degradation of EGFR and mutants with DC50 of 11.7 nM and 22.3 nM in HCC827(Exon 19 del) and H3255 (L858R) cells, respectively.

Specifications

Synonyms

Gefitinib-based Proteolysis-targeting Chimera 3 | Iressa-based PROTAC 3 | (2S, 4R)-1-((S)-2-(3-(2-((5-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)pentyl)oxy)ethoxy)propanamido)-3, 3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-y

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent EGFR Degrader. Comprises an EGFR inhibitorgefitinib(Iressa) conjugated to a VHL ligand via a linker. Induces EGFR degradation (DC50values are 11.7 nM and 22.3 nM in HCC827 (exon 19 del) and H3255 (L858R mutation) cells, respectively). Exhibits no d

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.

Grade

Moligand™

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504773200
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773200
• Canonical Smiles: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCCCCOC4=C(C=C5C(=C4)C(=NC=N5)NC6=CC(=C(C=C6)F)Cl)OC)O
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• InChIKey: NICKHWYZMNLEPJ-TZSMONEZSA-N
• INCHI: 1S/C47H57ClFN7O8S/c1-29-42(65-28-53-29)31-11-9-30(10-12-31)25-50-45(59)38-22-33(57)26-56(38)46(60)43(47(2,3)4)55-41(58)15-18-63-20-19-62-16-7-6-8-17-64-40-23-34-37(24-39(40)61-5)51-27-52-44(34)54-32-13-14-36(49)35(48)21-32/h9-14,21,23-24,27-28,33,38,43,57H,6-8,15-20,22,25-26H2,1-5H3,(H,50,59)(H,55,58)(H,51,52,54)/t33-,38+,43-/m1/s1
• Isomeric SMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCCCCOC4=C(C=C5C(=C4)C(=NC=N5)NC6=CC(=C(C=C6)F)Cl)OC)O
• PubChem CID: 135156947
• Molecular Weight: 934.52

Associated Targets(Human)

NCI-H3255 (70 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: Soluble in DMSO, the highest concentration (mg / ml): 100, the highest concentration (mm): 107.01; Soluble in ethanol, the highest concentration (mg / ml): 100, the highest concentration (mm): 107.01; Insoluble in water DMF: 25 mg / ml; DMF:PBS (pH 7.2)
• Molecular Weight: 934.500 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 23
• Exact Mass: 933.366 Da
• Monoisotopic Mass: 933.366 Da
• Topological Polar Surface Area: 215.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1480.000
• 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