General Information of the Compound
| Compound ID |
CP0545082
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| Compound Name |
1-amino-4-[4-[[4-chloro-6-(3-sulfinoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
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| Structure |
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| Formula |
C29H20ClN7O10S3
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| Molecular Weight |
758.172
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| Canonical SMILES |
Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)=O)n3)c(c2)S(O)(=O)=O)cc1S(O)(=O)=O
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| InChI |
InChI=1S/C29H20ClN7O10S3/c30-27-35-28(33-13-4-3-5-15(10-13)48(40)41)37-29(36-27)34-18-9-8-14(11-20(18)49(42,43)44)32-19-12-21(50(45,46)47)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H2,33,34,35,36,37)
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| InChIKey |
PFLCICMDSUJAHL-UHFFFAOYSA-N
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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: PT04148, P2X purinoceptor 2
Protein ID: PT01449, P2X purinoceptor 7