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Chemical structure of JQ-1 carboxylic acid

GC19210

JQ-1 carboxylic acid

Also known as 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

JQ-1 carboxylic acid is a highly potent, selective and cell-permeable BRD4 inhibitor with IC50s of 77 nM and 33 nM for BRD4(1) and BRD4(2), respectively

ChemicalCAS202592-23-2MW400.88FormulaC19H17ClN4O2S
CAS number
202592-23-2
Molecular weight
400.88
Formula
C19H17ClN4O2S
Solubility
DMSO : ≥ 155 mg/mL (386·65 mM)
InChIKey
LJOSBOOJFIRCSO-AWEZNQCLSA-N
Catalogue number
GC19210
Brand
GLPBIO
Computed properties PubChem CID 66828107 · XLogP 3.5 · TPSA 109 Ų · H-bond donors 1
XLogP
3.5
TPSA
109 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
27

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)Cl)C

Computed descriptors from PubChem (CID 66828107), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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