General Information of the Compound
| Compound ID |
CP0455594
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| Compound Name |
ethyl 3-[(4Z)-4-[[5-[4-chloro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
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| Structure |
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| Formula |
C32H25ClFN3O5
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| Molecular Weight |
586.019
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| Canonical SMILES |
CCOC(=O)c1cccc(c1)N1N=C(C)\C(=C\c2ccc(o2)-c2ccc(Cl)c(c2)C(=O)NCc2ccc(F)cc2)C1=O
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| InChI |
InChI=1S/C32H25ClFN3O5/c1-3-41-32(40)22-5-4-6-24(15-22)37-31(39)26(19(2)36-37)17-25-12-14-29(42-25)21-9-13-28(33)27(16-21)30(38)35-18-20-7-10-23(34)11-8-20/h4-17H,3,18H2,1-2H3,(H,35,38)/b26-17-
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| InChIKey |
UXCFCEYFSZPHQL-ONUIUJJFSA-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