Details of the Drug

General Information of Drug (ID: DM9Y05C)

Drug Name
S-(2-Aminophenyl)-L-cysteine S,S-dioxide
Synonyms SCHEMBL9065263
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 244.27
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H12N2O4S
IUPAC Name
(2R)-2-amino-3-(2-aminophenyl)sulfonylpropanoic acid
Canonical SMILES
C1=CC=C(C(=C1)N)S(=O)(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1
InChIKey
JJUXYMMPJKOKBD-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
10263849
TTD ID
D6QA4N

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kynureninase (KYNU) TTWQM3J KYNU_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond. Nat Rev Drug Discov. 2019 May;18(5):379-401.
2 Structure, mechanism, and substrate specificity of kynureninase. Biochim Biophys Acta. 2011 Nov;1814(11):1481-8.