Details of the Drug

General Information of Drug (ID: DMLVHAJ)

Drug Name
PX-12
Synonyms PX12, PX 12, IV-2
Indication
Disease Entry ICD 11 Status REF
Pancreatic cancer 2C10 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [3]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 188.3
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H12N2S2
IUPAC Name
2-(butan-2-yldisulfanyl)-1H-imidazole
Canonical SMILES
CCC(C)SSC1=NC=CN1
InChI
InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
InChIKey
BPBPYQWMFCTCNG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
219104
ChEBI ID
CHEBI:94291
CAS Number
141400-58-0
DrugBank ID
DB05448
TTD ID
D04JTD
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thioredoxin (TXN) TTZJ5U9 THIO_HUMAN Inhibitor [4]
COVID-19 papain-like proteinase (PL-PRO) TTNHMO8 R1AB_SARS2 (819-2763) Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A Randomized Phase II Study of PX-12, an Inhibitor of Thioredoxin in Patients With Advanced Cancer of the Pancreas Following Progression After a Gemcitabine-Containing Combination. Cancer Chemother Pharmacol. 2011 Mar;67(3):503-9.
2 The antitumor thioredoxin-1 inhibitor PX-12 (1-methylpropyl 2-imidazolyl disulfide) decreases thioredoxin-1 and VEGF levels in cancer patient plasma. J Lab Clin Med. 2006 Feb;147(2):83-90.
3 Structure of Mpro from COVID-19 virus and discovery of its inhibitors. Nature. 2020 Apr 9.
4 2-[(1-methylpropyl)dithio]-1H-imidazole inhibits tubulin polymerization through cysteine oxidation. Mol Cancer Ther. 2008 Jan;7(1):143-51.