General Information of the Compound
| Compound ID |
CP0512881
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| Compound Name |
US9481682, 80
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| Structure |
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| Formula |
C29H29F3N8O2
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| Molecular Weight |
578.599
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| Canonical SMILES |
CCN1C[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/C29H29F3N8O2/c1-2-38-15-21-8-7-19(14-40(21)23(41)16-38)27-37-24(25-26(33)35-11-12-39(25)27)17-3-5-18(6-4-17)28(42)36-22-13-20(9-10-34-22)29(30,31)32/h3-6,9-13,19,21H,2,7-8,14-16H2,1H3,(H2,33,35)(H,34,36,42)/t19-,21+/m1/s1
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| InChIKey |
SYPMFKLOEITOHF-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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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