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
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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]
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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
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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.