ChemicalBook CAS DataBase List 34576-94-8

34576-94-8

Name	3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
CAS	34576-94-8
Molecular Formula	C9H4Cl2O2S
MDL Number	MFCD00781745
Molecular Weight	247.1
MOL File	34576-94-8.mol

Chemical Properties

Boiling point	426.4±40.0 °C(Predicted)
density	1.653±0.06 g/cm3(Predicted)
storage temp.	Sealed in dry,2-8°C
solubility	Soluble in DMSO (up to at least 20 mg/ml)
form	solid
pka	2.09±0.30(Predicted)
color	Off-white
Stability:	Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H315-H319-H302-H335
Precautionary statements	P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Hazard Information

Description

3,6-dichloro-benzo[b]thiophene-2-Carboxylic acid is an inhibitor of myeloid cell leukemia 1 (Mcl-1) with a K_i value of 59 μM for binding of FITC-Mcl-1-BH2 peptide binding to Mcl-1. It has been used as a building block in the synthesis of inhibitors of Mcl-1, the toll-like receptor 3/double-stranded RNA (TLR3/dsRNA) complex, and D-amino acid oxidase (DAO).

Uses

BT2 is a BCKDC kinase (BDK) inhibitor with an IC50 of 3.19 μM. BT2 binding to BDK triggers helix movements in the N-terminal domain, resulting in the dissociation of BDK from the branched-chain α-ketoacid dehydrogenase complex (BCKDC)[1]. BT2 (compound 4) is also a potent and selective Mcl-1 inhibitor with a Ki value of 59 μM[2].

in vivo

BT2 (20 mg/kg/day; intraperitoneal injection; daily; for 7 days; C57BL/6J male mice) treatment robustly enhances BCKDC activity in the heart (12.3-fold) compared with the vehicle-treated animals. Less activation is obtained in muscle and kidney at 3.6- and 3.8-fold, respectively. The -fold activation of BCKDC activity in the above tissues correlates with decreased phosphorylation in heart, muscle, and kidney after the long term BT2 treatment. BT2 treatment reduces the protein levels of BDK in kidneys and heart^[1].

Animal Model:	C57BL/6J male mice (8-10-week-old)^[1]
Dosage:	20 mg/kg/day
Administration:	Intraperitoneal injection; daily; for 1 week
Result:	BCKDC activity was robustly (12.3-fold) enhanced in the heart compared with the vehicle-treated animals. Less activation was obtained in muscle and kidney at 3.6- and 3.8-fold, respectively. The protein levels of BDK in kidneys and heart were reduced to averages of 39 and 24%, respectively.

IC 50

BDK: 3.19 μM (IC₅₀); Mcl-1: 59 μM (Ki)

storage

Store at -20°C

References

1) Tso et al. (2014), Benzothiophene carboxylate derivatives as novel allosteric inhibitors of branched-chain α-ketoacid dehydrogenase kinase; J. Biol. Chem., 289 20583 2) Friberg et al. (2013), Discovery of potent myeloid cell leukemia (Mcl 1) inhibitors using fragment based methods and structure based design; J. Med. Chem. 56 15

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