6,8-Bis((phenylmethyl)thio)octanoic acid
6,8-bis(benzylsulfanyl)octanoic acid
Molecular Identity
6,8-Bis((phenylmethyl)thio)octanoic acid
6,8-bis(benzylsulfanyl)octanoic acid
PubChem CID: 24770514
Devimistat is a racemate comprising equimolar amounts of (6R)-6,8-bis(benzylsulfanyl)octanoic acid and its enantiomer, (6S)-6,8-bis(benzylsulfanyl)octanoic acid. It is an inhibitor of pyruvate dehydrogenase and alpha-ketoglutarate dehydrogenase enzymes, and currently in development for the treatment of pancreatic cancer and acute myeloid leukemia. It has a role as an EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor and an antineoplastic agent. It contains a (6R)-6,8-bis(benzylsulfanyl)octanoic acid and a (6S)-6,8-bis(benzylsulfanyl)octanoic acid.
2D Structure
Properties
C22H28O2S2
Molecular Formula
388.60
Molecular Weight
g/mol
388.1531
Exact Mass
Da
5.5
XLogP
Above Lipinski threshold
87.9
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
4
H-Bond Acceptors
363
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2Isomeric SMILES
SMILES: C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2Synonyms(20)
95809-78-2DevimistatCPI613Octanoic acid, 6,8-bis[(phenylMethyl)thio]-E76113IR496,8-Bis[(phenylmethyl)thio]octanoic acidOctanoic acid, 6,8-bis((phenylmethyl)thio)-DTXSID709148076,8-Bis((phenylmethyl)thio)octanoic acid6,8-BIS-BENZYLSULFANYL-OCTANOIC ACIDdevimistatumRefChem:585850DTXCID101343793Alpha-Lipoic Acid Analogue CPI-613CPI-613
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 6,8-Bis((phenylmethyl)thio)octanoic acid
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