General Information of the Compound
| Compound ID |
CP0213782
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| Compound Name |
(3R)-1,3-dimethyl-4-[2-[4-[1-(3-methylsulfanyl-[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 |
C25H33N7O2S
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| Molecular Weight |
495.653
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| Canonical SMILES |
CSc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1
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| InChI |
InChI=1S/C25H33N7O2S/c1-18-24(33)29(2)14-15-30(18)16-17-34-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(35-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
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| InChIKey |
KTXYHHWRRROJQB-GOSISDBHSA-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