Details of the Drug

General Information of Drug (ID: DM5XUQL)

Drug Name
CPI-613
Synonyms
CPI-613; 95809-78-2; 6,8-bis(benzylthio)octanoic acid; CPI 613; MLS006010202; SCHEMBL1062218; 6,8-Bis(benzylsulfanyl)octanoic acid; Octanoic acid, 6,8-bis((phenylmethyl)thio)-; Octanoic acid, 6,8-bis[(phenylMethyl)thio]-; 6,8-Bis[(phenylmethyl)thio]octanoic acid; CPI613; CHEMBL3186849; QCR-193; AOB1058; MolPort-023-219-128; HMS3656L06; C22H28O2S2; BCP04663; EX-A2043; s2776; AKOS025142095; BCP9000552; DB12109; RL06062; CS-0961; NCGC00344764-01; SMR004701300; AS-16613; BC261916; AK174899; HY-15453; BCP0726000030; KB-293127; AB0035874
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 3 [1]
Pancreatic cancer 2C10 Phase 3 [2]
B-cell lymphoma 2A86 Phase 2 [3]
Myelodysplastic syndrome 2A37 Phase 2 [1]
Recurrent adult burkitt lymphoma 2A85.6 Phase 2 [3]
Metastatic colorectal cancer 2B91 Phase 1 [3]
T-cell lymphoma 2A90 Phase 1 [3]
⏷ Show the Full List of Indication(s)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 388.6
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H28O2S2
IUPAC Name
6,8-bis(benzylsulfanyl)octanoic acid
Canonical 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
Cross-matching ID
PubChem CID
24770514
CAS Number
95809-78-2
UNII
E76113IR49
DrugBank ID
DB12109
TTD ID
D07NVI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Alpha-ketoglutarate dehydrogenase (OGDH) TTH8T6I ODO1_HUMAN Modulator [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT03504423) Study Evaluating Efficacy and Safety of FFX Versus Combination of CPI-613 With mFFX in Patients With Metastatic Adenocarcinoma of the Pancreas. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 A strategically designed small molecule attacks alpha-ketoglutarate dehydrogenase in tumor cells through a redox process. Cancer Metab. 2014 Mar 10;2(1):4.