General Information of the Compound
| Compound ID |
CP0511617
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| Compound Name |
(S)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-quinolin-4-ylamino]-3-phenyl-propionic acid
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| Structure |
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| Formula |
C33H26FN3O3
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| Molecular Weight |
531.587
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| Canonical SMILES |
CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@@H](Cc2ccccc2)C(O)=O)c1C#N
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| InChI |
InChI=1S/C33H26FN3O3/c1-2-40-30-11-7-6-10-25(30)22-12-14-23(15-13-22)31-27(20-35)32(26-19-24(34)16-17-28(26)36-31)37-29(33(38)39)18-21-8-4-3-5-9-21/h3-17,19,29H,2,18H2,1H3,(H,36,37)(H,38,39)/t29-/m0/s1
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| InChIKey |
IJOJGBPBGILVQZ-LJAQVGFWSA-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