General Information of the Compound
Compound ID
CP0433373
Compound Name
(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid
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Structure
Formula
C10H18N2O5
Molecular Weight
246.263
Canonical SMILES
CN(C)C(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O
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InChI
InChI=1S/C10H18N2O5/c1-12(2)8(13)4-3-6(9(14)15)5-7(11)10(16)17/h6-7H,3-5,11H2,1-2H3,(H,14,15)(H,16,17)/t6-,7+/m1/s1
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InChIKey
FIIQKOKSTDBCFV-RQJHMYQMSA-N
Physicochemical Property
logP
-0.6424
Rotatable Bonds
7
Heavy Atom Count
17
Polar Areas
120.93
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
17

"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: 71574745
SID: 163618573
ChEMBL ID
CHEMBL2312398
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: PT01414, Glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 49200 nM
   TI
   LI
   LO
   TS
Protein ID: PT02200, Glutamate receptor ionotropic, kainate 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 37 nM
   TI
   LI
   LO
   TS
Protein ID: PT02201, Glutamate receptor ionotropic, kainate 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02970, Glutamate receptor ionotropic, kainate 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 5390 nM
   TI
   LI
   LO
   TS