General Information of the Compound
Compound ID |
CP0578162
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Compound Name |
US9481682, 204
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Structure |
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Formula |
C31H28F3N7O3
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Molecular Weight |
603.605
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Canonical SMILES |
Nc1nccn2c(nc(-c3ccc(cc3OCCC#C)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1
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InChI |
InChI=1S/C31H28F3N7O3/c1-2-3-14-44-23-15-18(30(43)38-24-16-20(10-11-36-24)31(32,33)34)5-8-22(23)26-27-28(35)37-12-13-40(27)29(39-26)19-4-6-21-7-9-25(42)41(21)17-19/h1,5,8,10-13,15-16,19,21H,3-4,6-7,9,14,17H2,(H2,35,37)(H,36,38,43)/t19-,21+/m1/s1
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InChIKey |
NKBKOUANIHBRAL-CTNGQTDRSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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