General Information of the Compound
| Compound ID |
CP0509995
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| Compound Name |
4-Bromo-thiophene-2-sulfonic acid [2-(3-{[((E)-6,6-dimethyl-hept-2-en-4-ynyl)-ethyl-amino]-methyl}-phenoxy)-ethyl]-methyl-amide
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| Structure |
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| Formula |
C25H33BrN2O3S2
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| Molecular Weight |
553.588
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| Canonical SMILES |
CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(Br)cs2)c1
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| InChI |
InChI=1S/C25H33BrN2O3S2/c1-6-28(14-9-7-8-13-25(2,3)4)19-21-11-10-12-23(17-21)31-16-15-27(5)33(29,30)24-18-22(26)20-32-24/h7,9-12,17-18,20H,6,14-16,19H2,1-5H3/b9-7+
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| InChIKey |
IOKUPDFFGGHLDB-VQHVLOKHSA-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