General Information of the Compound
| Compound ID |
CP0236899
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| Compound Name |
(3R)-4-[2-[4-[1-[3-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one
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| Structure |
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| Formula |
C26H36N8O2
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| Molecular Weight |
492.628
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| Canonical SMILES |
C[C@H]1N(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(N(C)C)n3n2)CCN(C)C1=O
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| InChI |
InChI=1S/C26H36N8O2/c1-19-25(35)31(4)15-16-32(19)17-18-36-22-7-5-20(6-8-22)21-11-13-33(14-12-21)24-10-9-23-27-28-26(30(2)3)34(23)29-24/h5-10,19,21H,11-18H2,1-4H3/t19-/m1/s1
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| InChIKey |
NJGFHJMGHXTUIS-LJQANCHMSA-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