General Information of the Compound
| Compound ID |
CP0040937
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| Compound Name |
1-allyl-1-((1R,3S,5S)-8-(((3S,4R)-1-(cyclopentanecarbonyl)-4-(3-fluorophenyl)-4-hydroxypyrrolidin-3-yl)methyl)-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-(trifluoromethyl)benzyl)urea
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| Formula |
C36H44F4N4O3
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| Molecular Weight |
656.765
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| Canonical SMILES |
O[C@@]1(CN(C[C@@H]1CN1[C@H]2CC[C@@H]1C[C@@H](C2)N(CC=C)C(=O)NCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1cccc(F)c1
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| InChI |
InChI=1S/C36H44F4N4O3/c1-2-16-43(34(46)41-20-24-10-12-26(13-11-24)36(38,39)40)32-18-30-14-15-31(19-32)44(30)22-28-21-42(33(45)25-6-3-4-7-25)23-35(28,47)27-8-5-9-29(37)17-27/h2,5,8-13,17,25,28,30-32,47H,1,3-4,6-7,14-16,18-23H2,(H,41,46)/t28-,30-,31+,32+,35+/m1/s1
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| InChIKey |
WGGALJABDXBZJI-LLASVLJYSA-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