General Information of the Compound
| Compound ID |
CP0453668
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| Compound Name |
3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)-1-(7-(methylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl)urea
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| Structure |
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| Formula |
C26H34ClFN4O3S
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| Molecular Weight |
537.101
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| Canonical SMILES |
CN1CCN(CCCN(C2CCc3ccc(cc3C2)S(C)(=O)=O)C(=O)Nc2ccc(F)c(Cl)c2)CC1
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| InChI |
InChI=1S/C26H34ClFN4O3S/c1-30-12-14-31(15-13-30)10-3-11-32(26(33)29-21-6-9-25(28)24(27)18-21)22-7-4-19-5-8-23(36(2,34)35)17-20(19)16-22/h5-6,8-9,17-18,22H,3-4,7,10-16H2,1-2H3,(H,29,33)
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| InChIKey |
MYEOJRGKSYQHCN-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