General Information of the Compound
| Compound ID |
CP0249897
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| Compound Name |
1-[4-[2-[4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
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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 |
CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(n3n2)C(F)(F)F)CC1
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| InChI |
InChI=1S/C25H30F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-7,20H,8-17H2,1H3
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| InChIKey |
QSZCQZXVVCYKLQ-UHFFFAOYSA-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: PT00894, Androgen receptor
Protein ID: PT01462, Bromodomain-containing protein 4