General Information of the Compound
| Compound ID |
CP0480263
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| Compound Name |
(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
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| Structure |
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| Formula |
C25H30F3N7O2
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| Molecular Weight |
517.556
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| Canonical SMILES |
C[C@H]1N(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(n3n2)C(F)(F)F)CCN(C)C1=O
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| InChI |
InChI=1S/C25H30F3N7O2/c1-17-23(36)32(2)13-14-33(17)15-16-37-20-5-3-18(4-6-20)19-9-11-34(12-10-19)22-8-7-21-29-30-24(25(26,27)28)35(21)31-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
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| InChIKey |
WSBWHGADLWNJIK-QGZVFWFLSA-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
Protein ID: PT01462, Bromodomain-containing protein 4