General Information of the Compound
| Compound ID |
CP0893862
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| Compound Name |
Sodium 1-Amino-4-[4-(3-pyridin-3-ylmethylthio)phenylamino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
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| Structure |
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| Formula |
C26H18N3NaO5S2
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| Molecular Weight |
539.57
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| Canonical SMILES |
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(SCc3cccnc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
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| InChI |
InChI=1S/C26H19N3O5S2.Na/c27-24-21(36(32,33)34)12-20(22-23(24)26(31)19-6-2-1-5-18(19)25(22)30)29-16-7-9-17(10-8-16)35-14-15-4-3-11-28-13-15;/h1-13,29H,14,27H2,(H,32,33,34);/q;+1/p-1
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| InChIKey |
XRGCGXRVQRVBHV-UHFFFAOYSA-M
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01877, P2Y purinoceptor 1
Protein ID: PT02449, P2Y purinoceptor 12
Protein ID: PT04714, P2Y purinoceptor 2
Protein ID: PT05219, P2Y purinoceptor 4
Protein ID: PT02796, P2Y purinoceptor 6