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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
DrugBank ID: DB12109
TTD ID: D07NVI

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.