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]
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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

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]

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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.