General Information of the Compound
Compound ID
CP0845512
Compound Name
(+/-)-3-amino-3-carboxypropyl-2'-carboxyethyl phosphinic acid
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Structure
Formula
C7H14NO6P
Molecular Weight
239.164
Canonical SMILES
NC(CCP(=O)(O)CCC(=O)O)C(=O)O
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InChI
InChI=1S/C7H14NO6P/c8-5(7(11)12)1-3-15(13,14)4-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)
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InChIKey
CIOKCIBFBZYLCA-UHFFFAOYSA-N
Physicochemical Property
logP
-0.4665
Rotatable Bonds
7
Heavy Atom Count
15
Polar Areas
137.92
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 3756397
SID: 14843935
ChEMBL ID
CHEMBL1092727
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: PT01491, Metabotropic glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 52000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02446, Metabotropic glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 7100 nM
   TI
   LI
   LO
   TS
Protein ID: PT02445, Metabotropic glutamate receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 32000 nM
   TI
   LI
   LO
   TS
Protein ID: PT04980, Metabotropic glutamate receptor 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 20000 nM
   TI
   LI
   LO
   TS