General Information of the Compound
| Compound ID |
CP0231628
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| Compound Name |
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one
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| Structure |
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| Formula |
C31H34ClFN6O
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| Molecular Weight |
561.105
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| Canonical SMILES |
CC(C)(C)c1ccc(CN2CCN(CC2)C(=O)CCc2cc(-c3ccc(F)cc3)n(n2)-c2ccc(Cl)nn2)cc1
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| InChI |
InChI=1S/C31H34ClFN6O/c1-31(2,3)24-8-4-22(5-9-24)21-37-16-18-38(19-17-37)30(40)15-12-26-20-27(23-6-10-25(33)11-7-23)39(36-26)29-14-13-28(32)34-35-29/h4-11,13-14,20H,12,15-19,21H2,1-3H3
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| InChIKey |
SBKLSSSXSDEAAM-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