General Information of the Compound
| Compound ID |
CP0198580
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| Compound Name |
2-[4-[[2-ethoxy-4-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
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| Structure |
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| Formula |
C29H36FN3O4S
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| Molecular Weight |
541.689
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| Canonical SMILES |
CCOc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(cc1F)-c1ccccc1C(O)=O
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| InChI |
InChI=1S/C29H36FN3O4S/c1-5-25-26(15-31-27(34)21(17-38)13-18(3)4)33(29(32-25)37-6-2)16-20-12-11-19(14-24(20)30)22-9-7-8-10-23(22)28(35)36/h7-12,14,18,21,38H,5-6,13,15-17H2,1-4H3,(H,31,34)(H,35,36)/t21-/m1/s1
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| InChIKey |
IMCHWZJWTLLCLS-OAQYLSRUSA-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