General Information of the Compound
| Compound ID |
CP0480346
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| Compound Name |
1-(3-Hydroxymethyl-phenyl)-3-[4-(4-methanesulfonyl-benzyl)-[1,4]diazepan-1-yl]-1-phenyl-propan-1-ol
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| Structure |
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| Formula |
C29H36N2O4S
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| Molecular Weight |
508.684
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| Canonical SMILES |
CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(CO)c3)CC2)cc1
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| InChI |
InChI=1S/C29H36N2O4S/c1-36(34,35)28-13-11-24(12-14-28)22-31-17-6-16-30(19-20-31)18-15-29(33,26-8-3-2-4-9-26)27-10-5-7-25(21-27)23-32/h2-5,7-14,21,32-33H,6,15-20,22-23H2,1H3
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| InChIKey |
GEPFBLJYMJOADE-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