General Information of the Compound
| Compound ID |
CP0492952
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| Compound Name |
US9481682, 81
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| Structure |
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| Formula |
C30H31F3N8O2
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| Molecular Weight |
592.626
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| Canonical SMILES |
CC(C)N1C[C@@H]2CC[C@H](CN2C(=O)C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
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| InChI |
InChI=1S/C30H31F3N8O2/c1-17(2)39-15-22-8-7-20(14-41(22)24(42)16-39)28-38-25(26-27(34)36-11-12-40(26)28)18-3-5-19(6-4-18)29(43)37-23-13-21(9-10-35-23)30(31,32)33/h3-6,9-13,17,20,22H,7-8,14-16H2,1-2H3,(H2,34,36)(H,35,37,43)/t20-,22+/m1/s1
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| InChIKey |
SSQWUTWYSCYWEI-IRLDBZIGSA-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