General Information of the Compound
| Compound ID |
CP0438579
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| Compound Name |
4-[(1R)-1-[[5-[(E)-prop-1-enyl]-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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| Structure |
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| Formula |
C23H21F3N4O3
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| Molecular Weight |
458.44
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| Canonical SMILES |
C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)N[C@H](C)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C23H21F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,27,31)(H,32,33)/b4-3+/t14-/m1/s1
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| InChIKey |
ZTWUZRMXAVDXJV-RDFMZFSFSA-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