General Information of the Compound
| Compound ID |
CP0056597
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| Compound Name |
1-[4-(3-Benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]-pyrimidin-7-ylamino)-phenyl]-3-(4-fluorophenyl)-urea
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| Structure |
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| Formula |
C30H23FN8O
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| Molecular Weight |
530.567
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| Canonical SMILES |
Fc1ccc(NC(=O)Nc2ccc(Nc3nc(nc4n(Cc5ccccc5)nnc34)-c3ccccc3)cc2)cc1
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| InChI |
InChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40)
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| InChIKey |
OLHVMYLPYPPJJK-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