General Information of the Compound
| Compound ID |
CP0509988
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| Compound Name |
5-{3-[4-(4-Bromo-phenyl)-4-hydroxy-piperidin-1-yl]-propyl}-5,11-dihydro-10-thia-dibenzo[a,d]cycloheptene-5-carbonitrile
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| Structure |
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| Formula |
C29H29BrN2OS
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| Molecular Weight |
533.535
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| Canonical SMILES |
OC1(CCN(CCCC2(C#N)c3ccccc3CSc3ccccc23)CC1)c1ccc(Br)cc1
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| InChI |
InChI=1S/C29H29BrN2OS/c30-24-12-10-23(11-13-24)29(33)15-18-32(19-16-29)17-5-14-28(21-31)25-7-2-1-6-22(25)20-34-27-9-4-3-8-26(27)28/h1-4,6-13,33H,5,14-20H2
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| InChIKey |
XJLAHAKPPWTBRW-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