Details of the Drug

General Information of Drug (ID: DM6Y49D)

Drug Name
L-NIL
Synonyms
L-NIL; N(6)-acetimidoyllysine; H-Lys(acetimidoyl)-OH; N~6~-[(1z)-Ethanimidoyl]-L-Lysine; N(6)-acetimidoyl-L-lysine; N(6)-ethanimidoyl-L-lysine; CHEMBL7889; L-N(6)-(1-iminoethyl)lysine; CHEBI:63971; L-N(omega)-(1-iminoethyl)lysine; 53774-63-3; N-(iminoethyl)-L-lysine; L-NIL;H-Lys(1-iminoethyl)-OH;N-(5-Amino-5-carboxypentyl)-acetamidine; L-N6-(1-Iminoethyl)lysine; Tocris-1139; NCGC00015566-01; N6-ethanimidoyl-L-lysine; Lopac-I-8021; AC1MBZ26; (L-N6-1-iminoethyl)lysine; SCHEMBL322091; L-Lysine,n6-(1-iminoethyl)-; DTXSID9041071
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 187.24
Logarithm of the Partition Coefficient (xlogp) -3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H17N3O2
IUPAC Name
(2S)-2-amino-6-(1-aminoethylideneamino)hexanoic acid
Canonical SMILES
CC(=NCCCC[C@@H](C(=O)O)N)N
InChI
InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
InChIKey
ONYFNWIHJBLQKE-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
2733506
ChEBI ID
CHEMBL7889
TTD ID
D0Y7VJ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nitric-oxide synthase inducible (NOS2) DTT NOS2 9.15E-01 -0.02 -0.09
Nitric-oxide synthase endothelial (NOS3) DTT NOS3 3.68E-01 -0.11 -0.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of a series of aminopiperidines as novel iNOS inhibitors. Bioorg Med Chem Lett. 2008 Jan 1;18(1):336-43.