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(+)-JQ1 carboxylic acid - 96%, high purity , CAS No.202592-23-2

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(+)-JQ1 carboxylic acid - 96%, high purity , CAS No.202592-23-2

COA

Grade & Purity:

≥96%

Cas Number: 202592-23-2
Molecular Weight: 400.88
PubChem CID: 66828107
PubChem SID: 504771860

In stock

Item Number

J286888

Grouped product items
SKU	Size	Availability	Price
J286888-50mg	50mg	3	$197.90
J286888-250mg	250mg	3	$891.90
J286888-1g	1g	3	$1,632.90

Carboxylic acid-functionalized BET bromodomain inhibitor; target ligand for PROTACs

View related series

Epigenetic Reader Domain (314) Epigenetics (1496) Immunology/Inflammation (1929) PD-1/PD-L1 (59)

Basic Description

Synonyms	EX-A1891 \| MFCD28167916 \| BCP20870 \| 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)- \| [(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]ace
Specifications & Purity	≥96%
Biochemical and Physiological Mechanisms	BET bromodomain inhibitor(+)-JQ1 with a carboxylic acid functional group for conjugation reactions. Can be used as a precursor to a PROTAC®that targets BET bromodomains after conjugation to a linker and E3 ligase ligand.PROTAC®is a registered trademark of
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thienodiazepines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thienodiazepines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thienodiazepines
Alternative Parents	Chlorobenzenes 1,4-diazepines Aryl chlorides Triazoles Thiophenes Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Thieno-para-diazepine - Para-diazepine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Thiophene - Ketimine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Imine - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.
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

Associated Targets(Human)

HEK293 (82097 Activities)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504771860
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504771860
IUPAC Name	2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
INCHI	InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKey	LJOSBOOJFIRCSO-AWEZNQCLSA-N
Smiles	CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)Cl)C
Isomeric SMILES	CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)Cl)C
Molecular Weight	400.88
Reaxy-Rn	13264043
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13264043&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
C2303774	Certificate of Analysis	Oct 25, 2022	J286888
C2303773	Certificate of Analysis	Oct 25, 2022	J286888
D2525068	Certificate of Analysis	Oct 25, 2022	J286888
C2303800	Certificate of Analysis	Oct 25, 2022	J286888

Chemical and Physical Properties

Solubility	Solvent:DMSO, Max Conc. mg/mL: 40.09, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 40.09, Max Conc. mM: 100
Molecular Weight	400.900 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	400.076 Da
Monoisotopic Mass	400.076 Da
Topological Polar Surface Area	109.000 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	613.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

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