General Information of the Compound
Compound ID
CP0243503
Compound Name
2-(butan-2-yldisulfanyl)-1H-imidazole
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Synonyms
Disulfide compound 1
IV-2
PMID26882240-Compound-2
PMID27977313-Compound-38
PX 12
PX-12
PX12
PX12, PX 12, IV-2
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Structure
Formula
C7H12N2S2
Molecular Weight
188.321
Canonical SMILES
CCC(C)SSc1ncc[nH]1
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InChI
InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
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InChIKey
BPBPYQWMFCTCNG-UHFFFAOYSA-N
CAS
141400-58-0
Physicochemical Property
logP
2.9485
Rotatable Bonds
4
Heavy Atom Count
11
Polar Areas
28.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
11

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 219104
SID: 15219811
ChEMBL ID
CHEMBL406050
DrugBank ID
DB05448
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03030, Thioredoxin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000451 T84
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2110 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PMID26882240-Compound-2 )
Drug Name PMID26882240-Compound-2
Company CASE WESTERN RESERVE UNIVERSITY
Drug 2 ( Disulfide compound 1 )
Drug Name Disulfide compound 1
Target(s)
Cytoplasmic thioredoxin reductase (TXNRD1)
 Target Info 
Inhibitor
Drug 3 ( PX-12 )
Drug Name PX-12
Company Biomira
Indication
Solid tumour/cancer
Phase 2
Target(s)
Thioredoxin (TXN)
 Target Info 
Inhibitor
Drug 4 ( PX-12 )
Drug Name PX-12
Company Biomira
Indication
Pancreatic cancer
Phase 2
Coronavirus Disease 2019 (COVID-19)
Investigative