General Information of the Compound
| Compound ID |
CP0410939
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| Compound Name |
3-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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| Structure |
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| Formula |
C29H28F3N5O5S
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| Molecular Weight |
615.634
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| Canonical SMILES |
CC(C)(C)OC(=O)NCCCNC(=O)c1ccc(s1)-c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
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| InChI |
InChI=1S/C29H28F3N5O5S/c1-28(2,3)42-27(41)34-12-4-11-33-25(38)24-10-9-23(43-24)18-13-19(26(39)40)15-21(14-18)37-16-22(35-36-37)17-5-7-20(8-6-17)29(30,31)32/h5-10,13-16H,4,11-12H2,1-3H3,(H,33,38)(H,34,41)(H,39,40)
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| InChIKey |
IXVSIBJDYOAFBK-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