General Information of the Compound
| Compound ID |
CP0516449
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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-fluorobenzyl)urea
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| Formula |
C35H44F2N4O3
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| Molecular Weight |
606.758
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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(F)cc1)C(=O)C1CCCC1)c1cccc(F)c1
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| InChI |
InChI=1S/C35H44F2N4O3/c1-2-16-40(34(43)38-20-24-10-12-28(36)13-11-24)32-18-30-14-15-31(19-32)41(30)22-27-21-39(33(42)25-6-3-4-7-25)23-35(27,44)26-8-5-9-29(37)17-26/h2,5,8-13,17,25,27,30-32,44H,1,3-4,6-7,14-16,18-23H2,(H,38,43)/t27-,30-,31+,32+,35+/m1/s1
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| InChIKey |
JGKFTLRIOJCQTP-SDUKJWIDSA-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