General Information of the Compound
| Compound ID |
CP0468699
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| Compound Name |
2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C29H30F3N3O6S
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| Molecular Weight |
605.635
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| Canonical SMILES |
OC(=O)C(F)(F)F.CC(C)(C)c1ccc(CN(Cc2ccc3ccn(CC(O)=O)c3c2)S(=O)(=O)c2cccnc2)cc1
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| InChI |
InChI=1S/C27H29N3O4S.C2HF3O2/c1-27(2,3)23-10-7-20(8-11-23)17-30(35(33,34)24-5-4-13-28-16-24)18-21-6-9-22-12-14-29(19-26(31)32)25(22)15-21;3-2(4,5)1(6)7/h4-16H,17-19H2,1-3H3,(H,31,32);(H,6,7)
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| InChIKey |
SKGINFCXLCGSIF-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