Details of the Drug

General Information of Drug (ID: DM32NMB)

Drug Name
S-Phenyl-L-cysteine sulfoxide
Synonyms S-phenyl-l-cysteine sulfoxide; 3-(Phenylsulfinyl)-L-alanine; SCHEMBL17894423; (2R)-2-Amino-3-(phenylsulfinyl)propanoic acid; 103000-63-1
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) 213.26
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H11NO3S
IUPAC Name
(2R)-2-amino-3-(benzenesulfinyl)propanoic acid
Canonical SMILES
C1=CC=C(C=C1)S(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H11NO3S/c10-8(9(11)12)6-14(13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-,14?/m0/s1
InChIKey
YIYUCMJLQCHZLS-BVVIDWAXSA-N
Cross-matching ID
PubChem CID
101712556
TTD ID
DB1U9N

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pseudomonas Kynureninase (Pseudo kynU) TTLQ3OP Q9I235_PSEAE 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 Chemical Inhibition of Kynureninase Reduces Pseudomonas aeruginosa Quorum Sensing and Virulence Factor Expression. ACS Chem Biol. 2016 Apr 15;11(4):1106-17.