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BETd-246 - 98%, high purity , CAS No.2140289-17-2

COA

Grade & Purity:

≥98%

Cas Number: 2140289-17-2
Molecular Weight: 946.02
PubChem CID: 131698640

In stock

Item Number

B647686

Grouped product items
SKU	Size	Availability	Price
B647686-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$950.90
B647686-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,950.90
B647686-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,950.90
B647686-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$650.90

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Basic Description

Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	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 Temp	Store at -20°C,Argon charged
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	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 In Vitro BETd-246 treatment (0-100 nM, 1-3 h) causes a dose-dependent depletion of BRD2, BRD3 and BRD4 in representative TNBC cell lines with 30-100 nM for 1 h or with 10-30 nM for 3 h incubation. BETd-246 (100 nM, 24/48 hours) displays strong growth inhibition and apoptosis induction activity in MDA-MB-468 cell lines. BETd-246 induces a rapid and time-dependent downregulation of MCL1 protein in all the TNBC cell lines evaluated. BETd-246 induces much stronger apoptosis than BETi-211. BETd-246 (100 nM, 24 hours) induces pronounced cell cycle arrest and apoptosis in TNBC cell lines. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Proliferation AssayCell Line: MDA-MB-468 cells Concentration: 100 nM Incubation Time: 24 or 48 hours Result: Displayed strong growth inhibition and apoptosis induction activity in TNBC cell lines. Cell Cycle AnalysisCell Line: Human TNBC cells Concentration: 100 nM Incubation Time: 24 hours Result: Induced pronounced cell cycle arrest and apoptosis in TNBC cell lines. Western Blot AnalysisCell Line: Human TNBC cells Concentration: 0-100 nM Incubation Time: 1-3 hours Result: Caused a dose-dependent depletion of BRD2, BRD3 and BRD4. In Vivo BETd-246 (5 mg/kg, IV, 3 times per week for 3 weeks) treatment effectively inhibits WHIM24 tumor growth, similar to the antitumor activity of BETi-211 with higher dosage and more frequently administration. The treatment of 10 mg/kg induces partial tumor regression during treatment without apparent toxicity. BETd-246 has very limited drug exposure in the xenograft tumor tissue in MDA-M-231and MDA-MB-468 models . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: “Washington Human in Mouse (WHIM)” (PDX) model developed from a patient with treatment-resistant breast cancer (ESR E380Q , PR- and HER2-)) . Dosage: 5, 10 mg/kg Administration: IV, 3 times per week for 3 weeks. Result: Effectively inhibited WHIM24 tumor growth. Form:Solid IC50& Target:BET BRD

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isoindoles and derivatives
    - Subclass Isoindolines
      - Level5 Isoindolones
        Level6 Phthalimides

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	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
Description	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
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

Names and Identifiers

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
INCHI	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)
InChIKey	XEJMFVWHCPNMRS-UHFFFAOYSA-N
Smiles	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
PubChem CID	131698640
Molecular Weight	946.02

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 200 mg/mL (211.41 mM; Need ultrasonic)
Molecular Weight	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 Å²
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

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