Details of the Drug

General Information of Drug (ID: DMB62OI)

Drug Name
N5-(1-iminobut-3-enyl)-L-ornithine
Synonyms
Vinyl-L-NIO; LMDRHVQXMBGSGU-ZETCQYMHSA-N; (2S)-2-amino-5-(1-aminobut-3-enylideneamino)pentanoic Acid; v-NIO; hDDAH inhibitor, 1a; L-VNIO; AC1L9KK2; SCHEMBL2184864; GTPL8830; CTK7D1091; BDBM235685; ZINC2047715; AKOS006278503; compound 2e [PMID: 19013076]; (2S)-2-amino-5-[(Z)-(1-aminobut-3-en-1-ylidene)amino]pentanoic acid
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) 199.25
Logarithm of the Partition Coefficient (xlogp) -2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H17N3O2
IUPAC Name
(2S)-2-amino-5-[[(E)-1-aminobut-2-enylidene]amino]pentanoic acid
Canonical SMILES
C/C=C/C(=NCCC[C@@H](C(=O)O)N)N
InChI
InChI=1S/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,4,7H,3,5-6,10H2,1H3,(H2,11,12)(H,13,14)/b4-2+/t7-/m0/s1
InChIKey
RIIDRLUFTKIGSQ-XBBYQOBLSA-N
Cross-matching ID
PubChem CID
91935539
TTD ID
D0L5KY

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 Structure-activity relationship of novel and known inhibitors of human dimethylarginine dimethylaminohydrolase-1: alkenyl-amidines as new leads. Bioorg Med Chem. 2008 Dec 15;16(24):10205-9.