General Information of the Compound
| Compound ID |
CP0555466
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| Compound Name |
3-[4-[[5-[2-(1,3-benzodioxol-5-yl)-2-phenylethyl]-1,3,4-thiadiazole-2-carbonyl]amino]phenyl]propanoic acid
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| Structure |
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| Formula |
C27H23N3O5S
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| Molecular Weight |
501.564
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| Canonical SMILES |
OC(=O)CCc1ccc(NC(=O)c2nnc(CC(c3ccccc3)c3ccc4OCOc4c3)s2)cc1
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| InChI |
InChI=1S/C27H23N3O5S/c31-25(32)13-8-17-6-10-20(11-7-17)28-26(33)27-30-29-24(36-27)15-21(18-4-2-1-3-5-18)19-9-12-22-23(14-19)35-16-34-22/h1-7,9-12,14,21H,8,13,15-16H2,(H,28,33)(H,31,32)
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| InChIKey |
RASKKVDOXYMFRG-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