Details of the Drug

General Information of Drug (ID: DMIFOXE)

Drug Name
1,4-Dithiothreitol
Synonyms
Cleland's reagent; Dithiothreitol; 1,4-Dithiothreitol; Dithiotreitol; 1,4-Dimercaptobutane-2,3-diol; dl-Dithiothreitol; rac-Dithiothreitol; Cleland reagent; 7634-42-6; 1,4-disulfanylbutane-2,3-diol; Clelands reagent; Sputolysin; DL-threo-1,4-Dimercapto-2,3-butanediol; 1,4-dimercapto-2,3-butanediol; 3483-12-3; 2,3-Butanediol, 1,4-dimercapto-; Threitol, 1,4-dithio-; 1,4-bis(sulfanyl)butane-2,3-diol; trans-1,4-Dimercaptobutane-2,3-diol; L-1,4-Dithiothreitol; L-Dithiothreitol; CHEBI:18320; 1,4-Bissulfanylbutane-2,3-diol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 154.3
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C4H10O2S2
IUPAC Name
1,4-bis(sulfanyl)butane-2,3-diol
Canonical SMILES
C(C(C(CS)O)O)S
InChI
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
InChIKey
VHJLVAABSRFDPM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19001
ChEBI ID
CHEBI:18320
CAS Number
7634-42-6
DrugBank ID
DB04447
TTD ID
D01GMJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [1]
HMG-CoA reductase (HMGCR) TTPADOQ HMDH_HUMAN Inhibitor [1]
Rotamase B (PPIB) TT6ZFQ4 PPIB_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
11-beta-hydroxysteroid dehydrogenase type 2 (HSD11B2) OTHF4H9U DHI2_HUMAN Gene/Protein Processing [2]
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (HSD3B1) OTNAZVKB 3BHS1_HUMAN Gene/Protein Processing [3]
Arsenite methyltransferase (AS3MT) OTNLWD0N AS3MT_HUMAN Post-Translational Modifications [4]
Arylamine N-acetyltransferase 1 (NAT1) OTCCNQ3H ARY1_HUMAN Gene/Protein Processing [5]
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1 (PAPSS1) OTY3TQYA PAPS1_HUMAN Gene/Protein Processing [6]
Calumenin (CALU) OTSYQN71 CALU_HUMAN Gene/Protein Processing [7]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3) OTC1UOHP ATF3_HUMAN Gene/Protein Processing [8]
Cyclic AMP-dependent transcription factor ATF-4 (ATF4) OTRFV19J ATF4_HUMAN Gene/Protein Processing [9]
Cyclin-G2 (CCNG2) OTII38K2 CCNG2_HUMAN Gene/Protein Processing [8]
Delta-aminolevulinic acid dehydratase (ALAD) OTHM9GSH HEM2_HUMAN Gene/Protein Processing [10]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
HMG-CoA reductase (HMGCR) DTT HMGCR 1.01E-05 0.65 1.53
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Direct inhibition of human and rat 11-hydroxysteroid dehydrogenase 2 by per- and polyfluoroalkyl substances: Structure-activity relationship and in silico docking analysis. Toxicology. 2023 Apr;488:153484. doi: 10.1016/j.tox.2023.153484. Epub 2023 Mar 5.
3 The analysis of pesticides and fungicides in the inhibition of human and rat placental 3-hydroxysteroid dehydrogenase activity: Mode of inhibition and mechanism. Toxicol Lett. 2023 Apr 15;379:76-86. doi: 10.1016/j.toxlet.2023.03.002. Epub 2023 Mar 24.
4 The functions of crucial cysteine residues in the arsenite methylation catalyzed by recombinant human arsenic (III) methyltransferase. PLoS One. 2014 Oct 28;9(10):e110924. doi: 10.1371/journal.pone.0110924. eCollection 2014.
5 Cyanamide-mediated inhibition of N-acetyltransferase 1. Toxicology. 2012 Dec 8;302(1):1-10.
6 Human 3'-phosphoadenosine 5'-phosphosulfate synthetase (isoform 1, brain): kinetic properties of the adenosine triphosphate sulfurylase and adenosine 5'-phosphosulfate kinase domains. Biochemistry. 2004 Apr 13;43(14):4356-65.
7 Proteomic signatures in thapsigargin-treated hepatoma cells. Chem Res Toxicol. 2011 Aug 15;24(8):1215-22. doi: 10.1021/tx200109y. Epub 2011 Jul 1.
8 Transient receptor potential vanilloid 1 agonists cause endoplasmic reticulum stress and cell death in human lung cells. J Pharmacol Exp Ther. 2007 Jun;321(3):830-8. doi: 10.1124/jpet.107.119412. Epub 2007 Mar 1.
9 Hepatic Aryl Hydrocarbon Receptor Attenuates Fibroblast Growth Factor 21 Expression. J Biol Chem. 2016 Jul 15;291(29):15378-87. doi: 10.1074/jbc.M116.715151. Epub 2016 May 25.
10 A comparison of the effects of inorganic and alkyllead compounds on human erythrocytic delta-aminolevulinic acid dehydratase (ALAD) activity in vitro. J Appl Toxicol. 1991 Apr;11(2):103-10.