Details of the Drug

General Information of Drug (ID: DMKE18W)

Drug Name
Methionine Sulfoxide
Synonyms
Methionine sulfoxide; DL-Methionine sulfoxide; methionine sulfoxide; 62697-73-8; 454-41-1; dl-methioninesulfoxide; 2-Amino-4-(methylsulfinyl)butanoic acid; Uethionine, S-oxide; Methionine, S-oxide; Butanoic acid, 2-amino-4-(methylsulfinyl)-; 2-Amino-4-(methylsulfinyl)butyric acid; H-DL-Met(O)-OH; 2-amino-4-methanesulfinylbutanoic acid; BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-; SQ 2292; 2-Amino-4-(methylsulphinyl)butyric acid; MFCD00002620; S-OXYMETHIONINE; (1)-2-Amino-4-(methylsulphinyl)butyric acid; 4241-59-2; methioninsulfoxid; S-Oxymethionine
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): 1 Molecular Weight (mw) 165.21
Logarithm of the Partition Coefficient (xlogp) -4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C5H11NO3S
IUPAC Name
2-amino-4-methylsulfinylbutanoic acid
Canonical SMILES
CS(=O)CCC(C(=O)O)N
InChI
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKey
QEFRNWWLZKMPFJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
847
ChEBI ID
CHEMBL49033
CAS Number
62697-73-8
UNII
O74B4F6OYL
DrugBank ID
DB02235
TTD ID
D0XV3B
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Amyloid beta A4 protein (APP) TTE4KHA A4_HUMAN Inhibitor [1]
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [1]
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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
Amyloid beta A4 protein (APP) DTT APP 1.60E-02 -0.07 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.