General Information of the Compound
| Compound ID |
CP0442389
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| Compound Name |
3-{1-(4-Chloro-phenyl)-1-hydroxy-3-[4-(4-methanesulfonyl-benzyl)-[1,4]diazepan-1-yl]-propyl}-phenol
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| Structure |
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| Formula |
C28H33ClN2O4S
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| Molecular Weight |
529.102
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| Canonical SMILES |
CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(Cl)cc3)c3cccc(O)c3)CC2)cc1
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| InChI |
InChI=1S/C28H33ClN2O4S/c1-36(34,35)27-12-6-22(7-13-27)21-31-16-3-15-30(18-19-31)17-14-28(33,23-8-10-25(29)11-9-23)24-4-2-5-26(32)20-24/h2,4-13,20,32-33H,3,14-19,21H2,1H3
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| InChIKey |
NOOLGAZVGRTVEZ-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