General Information of the Compound
Compound ID
CP0052287
Compound Name
(2S)-5-{[(Z)-amino(imino)methyl]amino}-2-(methylamino)pentanoic acid
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Structure
Formula
C7H16N4O2
Molecular Weight
188.231
Canonical SMILES
CN[C@@H](CCCN=C(N)N)C(O)=O
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InChI
InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1
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InChIKey
NTWVQPHTOUKMDI-YFKPBYRVSA-N
CAS
2480-28-6
Physicochemical Property
logP
-1.2874
Rotatable Bonds
6
Heavy Atom Count
13
Polar Areas
113.73
Hydrogen Bond Donor Count
4
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: 73046
SID: 15171471
ChEMBL ID
CHEMBL332148
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 = 950 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4300 nM
Protein ID: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 650 nM
   TI
   LI
   LO
   TS
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1800 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 19000 nM