General Information of the Compound
| Compound ID |
CP0485502
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| Compound Name |
3-{1-(3,5-Difluoro-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 |
C28H32F2N2O4S
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| Molecular Weight |
530.637
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| Canonical SMILES |
CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(O)c3)c3cc(F)cc(F)c3)CC2)cc1
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| InChI |
InChI=1S/C28H32F2N2O4S/c1-37(35,36)27-8-6-21(7-9-27)20-32-12-3-11-31(14-15-32)13-10-28(34,22-4-2-5-26(33)18-22)23-16-24(29)19-25(30)17-23/h2,4-9,16-19,33-34H,3,10-15,20H2,1H3
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| InChIKey |
GPNBCIPNVXJZRI-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