General Information of the Compound
| Compound ID |
CP0963648
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| Compound Name |
3-(4-((5-(4-benzylpiperazine-1-carbonyl)thiophen-2-yl)methoxy)phenyl)hex-4-ynoic acid
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| Structure |
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| Formula |
C29H30N2O4S
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| Molecular Weight |
502.636
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| Canonical SMILES |
CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)s2)cc1
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| InChI |
InChI=1S/C29H30N2O4S/c1-2-6-24(19-28(32)33)23-9-11-25(12-10-23)35-21-26-13-14-27(36-26)29(34)31-17-15-30(16-18-31)20-22-7-4-3-5-8-22/h3-5,7-14,24H,15-21H2,1H3,(H,32,33)
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| InChIKey |
XLINFZYDPJIUCZ-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