Details of the Drug

General Information of Drug (ID: DM68FZK)

Drug Name
Mercaptosuccinate
Synonyms
Butanedioic acid, mercapto-; DL-Mercaptosuccinic acid; Malic acid, 2-thio-; Mercaptosuccinate; Mercaptosuccinic acid; Monomercaptosuccinic acid; NJRXVEJTAYWCQJ-UHFFFAOYSA-N; SUCCINIC ACID, MERCAPTO-; Thiomalate; Thiomalic acid; USAF EK-P-6297; USAF M-2; butanedioic acid, 2-mercapto-; (+/-)-Mercaptosuccinic acid; (1)-Mercaptosuccinic acid; .alpha.-Mercaptosuccinic acid; 2-Mercaptosuccinic acid; 2-Thiomalic acid; 2-sulfanylbutanedioic acid; 70-49-5; AI3-22956; BRN 1099858; C4H6O4S; EINECS 200-736-4; EINECS 211-423-7; NSC 7302
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 150.16
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C4H6O4S
IUPAC Name
2-sulfanylbutanedioic acid
Canonical SMILES
C(C(C(=O)O)S)C(=O)O
InChI
NJRXVEJTAYWCQJ-UHFFFAOYSA-N
InChIKey
1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
Cross-matching ID
PubChem CID
6268
ChEBI ID
CHEBI:38705
CAS Number
70-49-5
INTEDE ID
DR2325

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Mercaptosuccinate dioxygenase (efe)
Main DME 		DEVNY51 EFE_PSESH Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Glutathione peroxidase 1 (GPX1) OTE2O72Q GPX1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Mercaptosuccinate dioxygenase, a cysteine dioxygenase homologue, from Variovorax paradoxus strain B4 is the key enzyme of mercaptosuccinate degradation. J Biol Chem. 2014 Oct 31;289(44):30800-9.
2 Resveratrol attenuates apoptosis of pulmonary microvascular endothelial cells induced by high shear stress and proinflammatory factors. Hum Cell. 2011 Sep;24(3):127-33.