General Information of the Compound
| Compound ID |
CP0916505
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| Compound Name |
(E)-N-(4'-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-biphenyl-4-ylmethyl)-3-phenyl-N-pyridin-3-ylmethyl-acrylamide TFA
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| Structure |
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| Formula |
C39H34F3N3O5
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| Molecular Weight |
681.711
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| Canonical SMILES |
O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C37H33N3O3.C2HF3O2/c41-37(19-13-28-5-2-1-3-6-28)40(26-32-7-4-20-38-24-32)25-30-10-16-34(17-11-30)33-14-8-29(9-15-33)22-39-23-31-12-18-35-36(21-31)43-27-42-35;3-2(4,5)1(6)7/h1-21,24,39H,22-23,25-27H2;(H,6,7)/b19-13+;
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| InChIKey |
XLYCJTDTFFEGQR-XTWSRORZSA-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