General Information of the Compound
| Compound ID |
CP0431146
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| Compound Name |
3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
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| Structure |
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| Formula |
C33H32ClF3N2O4
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| Molecular Weight |
613.076
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| Canonical SMILES |
CC(C)CC[C@@H](Cc1ccc(cc1)C(=O)NCCC(O)=O)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C33H32ClF3N2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41)/t23-/m0/s1
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| InChIKey |
NZZQHIRRCNCZON-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