General Information of the Compound
Compound ID
CP0658680
Compound Name
sodium 1-amino-4-(2-carboxy-4-fluorophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
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Synonyms
CHEMBL590956
PSB-0952
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Structure
Formula
C21H12FN2NaO7S
Molecular Weight
478.389
Canonical SMILES
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
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InChI
InChI=1S/C21H13FN2O7S.Na/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26;/h1-8,24H,23H2,(H,27,28)(H,29,30,31);/q;+1/p-1
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InChIKey
MRYMOKKNOJHNGA-UHFFFAOYSA-M
Physicochemical Property
logP
-0.4668
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
166.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
33

"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: 45141593
SID: 92391554
ChEMBL ID
CHEMBL590956
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: PT04712, 5'-nucleotidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 260 nM
   TI
   LI
   LO
   TS
Protein ID: PT05219, P2Y purinoceptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PSB-0952 )
Drug Name PSB-0952
Target(s)
Ecto-5'-nucleotidase (CD73)
Inhibitor
P2Y purinoceptor 6 (P2RY6)
Inhibitor