General Information of the Compound
| Compound ID |
CP0535451
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| Compound Name |
((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-ethyl-{3-[3-(thiophene-2-sulfonyl)-propoxy]-benzyl}-amine
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| Structure |
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| Formula |
C25H33NO3S2
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| Molecular Weight |
459.677
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| Canonical SMILES |
CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCCCS(=O)(=O)c2cccs2)c1
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| InChI |
InChI=1S/C25H33NO3S2/c1-5-26(16-8-6-7-15-25(2,3)4)21-22-12-9-13-23(20-22)29-17-11-19-31(27,28)24-14-10-18-30-24/h6,8-10,12-14,18,20H,5,11,16-17,19,21H2,1-4H3/b8-6+
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| InChIKey |
ABZQZLMLBLCDJG-SOFGYWHQSA-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