General Information of the Compound
| Compound ID |
CP0963683
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| Compound Name |
3-(4-((5-(4-(4-nitrophenyl)piperazine-1-carbonyl)thiophen-2-yl)methoxy)phenyl)hex-4-ynoic acid
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| Structure |
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| Formula |
C28H27N3O6S
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| Molecular Weight |
533.606
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| Canonical SMILES |
CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)s2)cc1
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| InChI |
InChI=1S/C28H27N3O6S/c1-2-3-21(18-27(32)33)20-4-10-24(11-5-20)37-19-25-12-13-26(38-25)28(34)30-16-14-29(15-17-30)22-6-8-23(9-7-22)31(35)36/h4-13,21H,14-19H2,1H3,(H,32,33)
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| InChIKey |
XCQVQGQNCMIKRE-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