General Information of the Compound
Compound ID
CP0044041
Compound Name
(L-N6-1-iminoethyl)lysine
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Synonyms
(L-N6-1-iminoethyl)lysine
53774-63-3
AC1MBZ26
CHEBI:63971
CHEMBL7889
DTXSID9041071
H-Lys(acetimidoyl)-OH
L-Lysine,n6-(1-iminoethyl)-
L-N(6)-(1-iminoethyl)lysine
L-N(omega)-(1-iminoethyl)lysine
L-N6-(1-Iminoethyl)lysine
L-NIL
L-NIL;H-Lys(1-iminoethyl)-OH;N-(5-Amino-5-carboxypentyl)-acetamidine
Lopac-I-8021
N(6)-acetimidoyl-L-lysine
N(6)-acetimidoyllysine
N(6)-ethanimidoyl-L-lysine
N-(iminoethyl)-L-lysine
N6-ethanimidoyl-L-lysine
NCGC00015566-01
N~6~-[(1z)-Ethanimidoyl]-L-Lysine
SCHEMBL322091
Tocris-1139
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Structure
Formula
C8H17N3O2
Molecular Weight
187.243
Canonical SMILES
CC(N)=NCCCC[C@H](N)C(O)=O
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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
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InChIKey
ONYFNWIHJBLQKE-ZETCQYMHSA-N
Physicochemical Property
logP
-0.0543
Rotatable Bonds
6
Heavy Atom Count
13
Polar Areas
101.7
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 2733506
SID: 14772857
ChEMBL ID
CHEMBL7889
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01406, Nitric oxide synthase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 6000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1500 nM
2 IC50 = 1600 nM
3 IC50 = 17500 nM
4 IC50 = 18400 nM
5 IC50 = 35000 nM
6 IC50 = 61000 nM
7 IC50 = 61659.5 nM
Protein ID: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000749 HUVEC-C Homo sapiens (Human)  1
1
IC50 = 2400 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2400 nM
2 IC50 = 2600 nM
3 IC50 = 7900 nM
4 IC50 = 38000 nM
5 IC50 > 100000 nM
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  3
1
IC50 = 130 nM
   TI
   LI
   LO
   TS
2
IC50 = 280 nM
   TI
   LI
   LO
   TS
3
IC50 = 31000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 100 nM
2 IC50 = 130 nM
3 IC50 = 1400 nM
4 IC50 = 2100 nM
5 IC50 = 4600 nM
6 IC50 = 4677.35 nM
7 IC50 = 4900 nM
8 IC50 = 5000 nM
Clinical Information about the Compound
Drug 1 ( L-NIL )
Drug Name L-NIL
Target(s)
Nitric-oxide synthase inducible (NOS2)
Inhibitor
Nitric-oxide synthase brain (NOS1)
Inhibitor
Nitric-oxide synthase endothelial (NOS3)
Inhibitor