General Information of the Compound
| Compound ID |
CP0524480
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| Compound Name |
4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid
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| Structure |
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| Formula |
C31H30N6O3
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| Molecular Weight |
534.62
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| Canonical SMILES |
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1nc(Nc2ccc(cc2)C(O)=O)c2ncn(C)c2n1
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| InChI |
InChI=1S/C31H30N6O3/c1-18-23(7-6-8-24(18)34-29(38)19-9-13-21(14-10-19)31(2,3)4)26-35-27(25-28(36-26)37(5)17-32-25)33-22-15-11-20(12-16-22)30(39)40/h6-17H,1-5H3,(H,34,38)(H,39,40)(H,33,35,36)
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| InChIKey |
RQJQNVSTGXFGDV-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