General Information of the Compound
Compound ID
CP0433434
Compound Name
(S)-1-(2'-Amino-2'-carboxyethyl)thieno[3,2-d]pyrimidin-2,4-dione
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Structure
Formula
C9H9N3O4S
Molecular Weight
255.255
Canonical SMILES
N[C@@H](Cn1c2ccsc2c(=O)[nH]c1=O)C(O)=O
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InChI
InChI=1S/C9H9N3O4S/c10-4(8(14)15)3-12-5-1-2-17-6(5)7(13)11-9(12)16/h1-2,4H,3,10H2,(H,14,15)(H,11,13,16)/t4-/m0/s1
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InChIKey
XTASTURWHDUENT-BYPYZUCNSA-N
Physicochemical Property
logP
-0.8368
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
118.18
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 24850230
SID: 50079139
ChEMBL ID
CHEMBL492630
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: PT03542, Glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 4100 nM
   TI
   LI
   LO
   TS
2
IC50 = 374 nM
   TI
   LI
   LO
   TS
Protein ID: PT02409, Glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 50 nM
   TI
   LI
   LO
   TS
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 = 112 nM
   TI
   LI
   LO
   TS
Protein ID: PT03116, Glutamate receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 936 nM
   TI
   LI
   LO
   TS
Protein ID: PT06060, Glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 804 nM
   TI
   LI
   LO
   TS
Protein ID: PT01518, Glutamate receptor ionotropic, kainate 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.9 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)  2
1
IC50 = 5.3 nM
   TI
   LI
   LO
   TS
2
Ki = 5.29 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 = 3650 nM
   TI
   LI
   LO
   TS