General Information of the Compound
| Compound ID |
CP0529986
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| Compound Name |
1-[3,5-Bis-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
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| Structure |
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| Formula |
C30H38FN11O
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| Molecular Weight |
587.708
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| Canonical SMILES |
Cn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)-c1nnnn1C
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| InChI |
InChI=1S/C30H38FN11O/c1-40-28(34-36-38-40)23-15-24(29-35-37-39-41(29)2)17-26(16-23)32-30(43)33-27-8-4-3-7-22(27)19-42-13-5-6-21(18-42)14-20-9-11-25(31)12-10-20/h9-12,15-17,21-22,27H,3-8,13-14,18-19H2,1-2H3,(H2,32,33,43)/t21-,22-,27+/m0/s1
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| InChIKey |
DRZLAUYXLXUZDX-BCQCSXDESA-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