General Information of the Compound
| Compound ID |
CP0041052
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| Compound Name |
US8680275, 146
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| Structure |
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| Formula |
C22H21F3N6O2
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| Molecular Weight |
458.444
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| Canonical SMILES |
COc1ccc(C(=O)N2CC[C@H]3CN([C@H]3C2)c2cc(ccn2)C(F)(F)F)c(c1)-n1nccn1
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| InChI |
InChI=1S/C22H21F3N6O2/c1-33-16-2-3-17(18(11-16)31-27-7-8-28-31)21(32)29-9-5-14-12-30(19(14)13-29)20-10-15(4-6-26-20)22(23,24)25/h2-4,6-8,10-11,14,19H,5,9,12-13H2,1H3/t14-,19-/m0/s1
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| InChIKey |
VSHKXJBZUXATST-LIRRHRJNSA-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