3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
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![3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/93599c30520c462e978817240b374f17.png "3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID")
3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
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CAS No:
34576-94-8
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Formula:
C9H4Cl2O2S
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Chemical Name:
3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
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Synonyms:
3,6-dichloro-2-benzothiophenecarboxylic acid;3,6-dichlorobenzothiophene-2-carboxylic acid;BT2
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CAS No:
Description
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].
3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID Basic Attributes
247.1
245.930908
D6H647726W
2934999090
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Computed Properties
Molecular Weight:247.10
XLogP3:4.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:245.9309059
Monoisotopic Mass:245.9309059
Topological Polar Surface Area:65.5
Heavy Atom Count:14
Complexity:249
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3,6-DICHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
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