General Information of the Compound
| Compound ID |
CP0437454
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| Compound Name |
3-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
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| Structure |
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| Formula |
C35H43FN6O3S
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| Molecular Weight |
646.833
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| Canonical SMILES |
CN1CCC(CC1)N(Cc1ccc(F)cc1)C(=O)NCc1ccc(OCC(O)CN2CCN(CC2)c2nsc3ccccc23)cc1
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| InChI |
InChI=1S/C35H43FN6O3S/c1-39-16-14-29(15-17-39)42(23-27-6-10-28(36)11-7-27)35(44)37-22-26-8-12-31(13-9-26)45-25-30(43)24-40-18-20-41(21-19-40)34-32-4-2-3-5-33(32)46-38-34/h2-13,29-30,43H,14-25H2,1H3,(H,37,44)
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| InChIKey |
HDKBYQWMDRGULP-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