BETd-246 - Moligand™, ≥98% , CAS No.2140289-17-2

CAS: 2140289-17-2 Cat. No.: B647686 Summenformel: C₄₈H₅₅N₁₁O₁₀ Molekulargewicht: 946.02 PubChem CID: 131698640

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)ethoxy)ethoxy)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

PROTAC

Übersicht

BETd-246 is a second-generation and PROTAC -based BET bromodomain (BRD) inhibitor connected by ligands for Cereblon and BET , exhibiting superior selectivity, potency and antitumor activity

Specifications

Synonyme

4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)ethoxy)ethoxy)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

BETd-246 is a second-generation and PROTAC -based BET bromodomain (BRD) inhibitor connected by ligands for Cereblon and BET , exhibiting superior selectivity, potency and antitumor activity.

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCOCCOCCOCCCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
• IUPAC Name: 4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• InChIKey: XEJMFVWHCPNMRS-UHFFFAOYSA-N
• INCHI: 1S/C48H55N11O10/c1-5-58-37(25-33(56-58)28-11-12-28)52-43-41-30-24-36(65-4)31(39-26(2)57-69-27(39)3)23-34(30)51-42(41)54-44(55-43)46(62)50-16-8-18-67-20-22-68-21-19-66-17-7-15-49-32-10-6-9-29-40(32)48(64)59(47(29)63)35-13-14-38(60)53-45(35)61/h6,9-10,23-25,28,35,49H,5,7-8,11-22H2,1-4H3,(H,50,62)(H,53,60,61)(H2,51,52,54,55)
• PubChem CID: 131698640
• Molekulargewicht: 946.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoindoles and derivatives
      • Subclass Isoindolines
        • Ebene5 Isoindolones
          • Ebene6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Pyrrolo[2,3-d]pyrimidines Pyrimidinecarboxylic acids and derivatives Isoindoles Indoles Piperidinediones Anisoles 2-heteroaryl carboxamides Secondary alkylarylamines Delta lactams Aminopyrimidines and derivatives Alkyl aryl ethers N-substituted carboxylic acid imides Imidolactams Vinylogous amides Pyrroles Pyrazoles N-unsubstituted carboxylic acid imides Isoxazoles Heteroaromatic compounds Dicarboximides Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Pyrimidine-2-carboxylic acid or derivatives - Isoindole - Indole or derivatives - Indole - 2-heteroaryl carboxamide - Piperidinedione - Anisole - Secondary aliphatic/aromatic amine - Piperidinone - Delta-lactam - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Piperidine - Carboxylic acid imide, n-substituted - Heteroaromatic compound - Vinylogous amide - Pyrrole - Pyrazole - Carboxylic acid imide, n-unsubstituted - Isoxazole - Dicarboximide - Carboxylic acid imide - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 200 mg/mL (211.41 mM; Need ultrasonic)
• Empfindlichkeit: Air sensitive
• Molekulargewicht: 946.000 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 23
• Exact Mass: 945.413 Da
• Monoisotopic Mass: 945.413 Da
• Topological Polar Surface Area: 259.000 Ų
• Heavy Atom Count: 69
• Formal Charge: 0
• Complexity: 1800.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1