Details of the Drug

General Information of Drug (ID: DMP8O6R)

Drug Name
L-Thiocitrulline
Synonyms
L-thiocitrulline; (S)-2-Amino-5-(thioureido)pentanoic acid; CHEMBL93247; SCI; (2S)-2-amino-5-[(aminothioxomethyl)amino]pentanoic acid; AC1MBZ2U; KBioGR_000498; BSPBio_001158; KBioSS_000498; SCHEMBL156220; KBio3_000915; KBio2_005634; KBio2_003066; KBio2_000498; KBio3_000916; Thio-L-citrulline, > BKGWACHYAMTLAF-BYPYZUCNSA-N; HMS3403J19; HMS1990J19; Bio1_000374; HMS1362J19; Bio2_000899; HMS1792J19; Bio2_000419; Bio1_001352; Bio1_000863
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
(2S)-2-amino-5-(carbamothioylamino)pentanoic acid
Canonical SMILES
C(C[C@@H](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)/t4-/m0/s1
InChIKey
BKGWACHYAMTLAF-BYPYZUCNSA-N
Cross-matching ID
PubChem CID
2733514
CAS Number
156719-37-8
DrugBank ID
DB03953
TTD ID
D01EBY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.