General Information of the Compound
| Compound ID |
CP0563615
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| Compound Name |
3-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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| Structure |
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| Formula |
C30H28F3N5O5S
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| Molecular Weight |
627.645
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| Canonical SMILES |
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c1ccc(s1)-c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
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| InChI |
InChI=1S/C30H28F3N5O5S/c1-29(2,3)43-28(42)37-12-10-36(11-13-37)26(39)25-9-8-24(44-25)19-14-20(27(40)41)16-22(15-19)38-17-23(34-35-38)18-4-6-21(7-5-18)30(31,32)33/h4-9,14-17H,10-13H2,1-3H3,(H,40,41)
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| InChIKey |
WBIJXUMFTZWIGB-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