General Information of the Compound
| Compound ID |
CP0465904
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| Compound Name |
US9481682, 138
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| Structure |
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| Formula |
C33H34F3N7O3
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| Molecular Weight |
633.675
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| Canonical SMILES |
Nc1nccn2c(nc(-c3ccc(cc3OC3CCCCC3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1
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| InChI |
InChI=1S/C33H34F3N7O3/c34-33(35,36)21-12-13-38-26(17-21)40-32(45)19-7-10-24(25(16-19)46-23-4-2-1-3-5-23)28-29-30(37)39-14-15-42(29)31(41-28)20-6-8-22-9-11-27(44)43(22)18-20/h7,10,12-17,20,22-23H,1-6,8-9,11,18H2,(H2,37,39)(H,38,40,45)/t20-,22+/m1/s1
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| InChIKey |
IKDWBEXLTVDOCS-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