General Information of the Compound
| Compound ID |
CP0419198
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| Compound Name |
US9481682, 102
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| Structure |
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| Formula |
C33H28F3N9O3
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| Molecular Weight |
655.641
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| Canonical SMILES |
Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CN(CC(=O)N2C1)C(=O)c1ccncc1
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| InChI |
InChI=1S/C33H28F3N9O3/c34-33(35,36)23-9-12-39-25(15-23)41-31(47)20-3-1-19(2-4-20)27-28-29(37)40-13-14-44(28)30(42-27)22-5-6-24-17-43(18-26(46)45(24)16-22)32(48)21-7-10-38-11-8-21/h1-4,7-15,22,24H,5-6,16-18H2,(H2,37,40)(H,39,41,47)/t22-,24+/m1/s1
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| InChIKey |
FFQIGYMSCJTNIO-VWNXMTODSA-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