General Information of the Compound
| Compound ID |
CP0213781
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| Compound Name |
(3R)-4-[[1-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenyl]azetidin-3-yl]methyl]-1,3-dimethylpiperazin-2-one
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| Structure |
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| Formula |
C27H36N8O2
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| Molecular Weight |
504.639
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| Canonical SMILES |
COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(cc1)N1CC(CN2CCN(C)C(=O)[C@H]2C)C1
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| InChI |
InChI=1S/C27H36N8O2/c1-19-26(36)31(2)14-15-33(19)16-20-17-34(18-20)23-6-4-21(5-7-23)22-10-12-32(13-11-22)25-9-8-24-28-29-27(37-3)35(24)30-25/h4-9,19-20,22H,10-18H2,1-3H3/t19-/m1/s1
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| InChIKey |
CMTDMZJANWDWNO-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