2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid

JQ-1 (carboxylic acid) · 4-(4-chlorophenyl)-2 · (6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid · 3-a][1 · 186491 · CS-2891 · 6H-Thieno[3 · 9-trimethyl-

https://huagongshe.com/ja/chemical/66828107

2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid の分子構造式

識別子と物理属性

CAS No.	202592-23-2
分子式	C19H17ClN4O2S
平均分子量	400.9 g/mol
単同位体質量	400.07607446 g/mol
SMILES	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIKey	LJOSBOOJFIRCSO-AWEZNQCLSA-N
PubChem CID	66828107
ChEMBL	CHEMBL4787328
EC No.	874-556-5
DTXSID	DTXSID601381215

化学・物理的性質

XLogP	3.5
極性表面積	109
水素結合供与体数	1
水素結合受容体数	6
回転可能結合数	3
重原子数	27
形式電荷	0
複雑度	613
沸点	661.6±65.0 °C(Predicted)
密度	1.51±0.1 g/cm3(Predicted)
貯蔵条件	Sealed in dry,Store in freezer, under -20°C
溶解度	DMSO:43.92(Max Conc. mg/mL)109.56(Max Conc. mM)DMSO:PBS (pH 7.2) (1:4):0.2(Max Conc. mg/mL)0.5(Max Conc. mM)DMF:20.0(Max Conc. mg/mL)49.89(Max Conc. mM)Ethanol:27.55(Max Conc. mg/mL)68.72(Max Conc. mM)
外観・状態	A crystalline solid
pKa（酸解離定数）	4.11±0.10(Predicted)
色	Off-white to yellow
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	N12C(C)=NN=C1[C@H](CC(O)=O)N=C(C1=CC=C(Cl)C=C1)C1C(C)=C(C)SC=12

安全性と法規制

GHS 分類	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
注意喚起語	警告
危険有害性情報	コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

用途

使用

(+)-JQ1 Carboxylic Acid is a selective inhibitor of BET bromodomains.