Details of the Drug

General Information of Drug (ID: DM7X8MH)

Drug Name
THIOCITRULLINE
Synonyms
Thiocitrulline; 2-amino-5-(carbamothioylamino)pentanoic acid; AC1MNJZG; Lopac0_001244; SCHEMBL3276661; CHEMBL1608298; CHEBI:139389; CCG-205318; NCGC00094485-01; NCGC00015991-03; NCGC00015991-02; NCGC00094485-02; EU-0101244; T-173; SR-01000075525
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) 191.25
Logarithm of the Partition Coefficient (xlogp) -3.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H13N3O2S
IUPAC Name
2-amino-5-(carbamothioylamino)pentanoic acid
Canonical SMILES
C(CC(C(=O)O)N)CNC(=S)N
InChI
InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
InChIKey
BKGWACHYAMTLAF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3353976
ChEBI ID
CHEBI:139389
TTD ID
D0E0QG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase brain (NOS1) TTZUFI5 NOS1_HUMAN Inhibitor [1]
Nitric-oxide synthase endothelial (NOS3) TTCM4B3 NOS3_HUMAN Inhibitor [1]
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Nitric-oxide synthase inducible (NOS2) DTT NOS2 4.24E-02 -0.27 -0.88
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Evaluation of 3-substituted arginine analogs as selective inhibitors of human nitric oxide synthase isozymes. Bioorg Med Chem Lett. 2005 Jun 2;15(11):2881-5.