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Octanoic acid

CAT: 0013-GTR19160649-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160649-02Size:500 mg
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Description
CPI-613, a lipoate analog, inhibits mitochondrial enzymes pyruvate dehydrogenase (PDH) and α-ketoglutarate dehydrogenase, disrupts tumor cell mitochondrial metabolism. Phase 2.
CAS Number
95809-78-2
Product Name Alternative
CPI-613
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO:78 mg/mL (200.72 mM) ; Ethanol:78 mg/mL (200.72 mM) ; Water:<1 mg/mL (<1 mM)
Smiles
O=C (O) CCCCC (SCC1=CC=CC=C1) CCSCC2=CC=CC=C2
Molecular Formula
C22H28O2S2
Molecular Weight
388.59
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
6,8-bis (benzylthio) octanoic acid

Chemical Information

6,8-Bis((phenylmethyl)thio)octanoic acid

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.

CAS Number95809-78-2
PubChem CID24770514
IUPAC Name6,8-bis(benzylsulfanyl)octanoic acid
Molecular FormulaC22H28O2S2
Molecular Weight388.6
XLogP5.5
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Heavy Atom Count26
Formal Charge0
Complexity363
SMILES
C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2
InChI
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
InChIKey
ZYRLHJIMTROTBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6,8-Bis((phenylmethyl)thio)octanoic acid
CAS: 95809-78-2
CID: 24770514
Formula: C22H28O2S2
MW: 388.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.6
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Exact Mass388.15307248
Monoisotopic Mass388.15307248
Topological Polar Surface Area87.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity363
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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