General Information of the Compound
| Compound ID |
CP0452400
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| Compound Name |
3-[[4-[(2S)-2-[5-fluoro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
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| Structure |
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| Formula |
C33H32F4N2O4
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| Molecular Weight |
596.621
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| Canonical SMILES |
CCCCC[C@@H](Cc1ccc(cc1)C(=O)NCCC(O)=O)C(=O)c1cc2cc(F)ccc2n1-c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C33H32F4N2O4/c1-2-3-4-6-23(17-21-9-11-22(12-10-21)32(43)38-16-15-30(40)41)31(42)29-19-24-18-26(34)13-14-28(24)39(29)27-8-5-7-25(20-27)33(35,36)37/h5,7-14,18-20,23H,2-4,6,15-17H2,1H3,(H,38,43)(H,40,41)/t23-/m0/s1
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| InChIKey |
JAEXKMRLWGRKSK-QHCPKHFHSA-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