Details of the Drug

General Information of Drug (ID: DMENSOZ)

Drug Name

Monothioglycerol

Synonyms

3-Mercapto-1,2-propanediol; Monothioglycerol; 1-Thioglycerol; 96-27-5; THIOGLYCEROL; 3-Mercaptopropane-1,2-diol; Thioglycerine; Thioglycerin; Thiovanol; alpha-Thioglycerol; Glycerol-1-thiol; 1-Monothioglycerol; 1-Mercaptoglycerol; Monothioglycerin; 2,3-Dihydroxypropanethiol; alpha-Thiolglycerol; 3-Sulfanylpropane-1,2-diol; 1-Mercapto-2,3-propanediol; Glycerol, 1-thio-; alpha-Monothioglycerol; 1-Thio-2,3-propanediol; USAF CB-37; USAF B-40; 3-Mercapto-1,2-propanediole; 1,2-Propanediol, 3-mercapto-; NSC 5370; .alpha.-Thioglycerol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

108.16

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C3H8O2S
IUPAC Name: 3-sulfanylpropane-1,2-diol
Canonical SMILES: C(C(CS)O)O
InChI: InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
InChIKey: PJUIMOJAAPLTRJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 7291
ChEBI ID: CHEBI:74537
CAS Number: 96-27-5
DrugBank ID: DB03864
TTD ID: D01WXB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prolyl endopeptidase (PREP)	TTNGKET	PPCE_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Prolyl endopeptidase (PREP)	DTT	PREP	5.70E-01	-0.09	-0.33

Molecular Expression Atlas (MEA)

MEA Detail

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	Dual regulation of skin sensitizer-induced HMOX1 expression by Bach1 and Nrf2: Comparison to regulation of the AKR1C2-ARE element in the KeratinoSens cell line. Toxicol Appl Pharmacol. 2015 Nov 1;288(3):281-8.