General Information of the Compound
| Compound ID |
CP0479638
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| Compound Name |
US9446130, 3
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| Structure |
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| Formula |
C27H23F3N8O2
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| Molecular Weight |
548.529
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| Canonical SMILES |
Cn1ncc2c1CCC[C@]2(O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
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| InChI |
InChI=1S/C27H23F3N8O2/c1-37-19-3-2-9-26(40,18(19)14-34-37)25-36-21(22-23(31)33-11-12-38(22)25)15-4-6-16(7-5-15)24(39)35-20-13-17(8-10-32-20)27(28,29)30/h4-8,10-14,40H,2-3,9H2,1H3,(H2,31,33)(H,32,35,39)/t26-/m1/s1
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| InChIKey |
PCQWPENTDOIZBE-AREMUKBSSA-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