General Information of the Compound
| Compound ID |
CP0427926
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| Compound Name |
(4-(2-((S)-1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)((3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl)methanone
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| Structure |
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| Formula |
C34H40ClF3N4O
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| Molecular Weight |
613.168
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| Canonical SMILES |
CC(C)C[C@H](N)c1cc(ccc1N1CCN(CC1)C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1)C(F)(F)F
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| InChI |
InChI=1S/C34H40ClF3N4O/c1-23(2)18-31(39)28-19-26(34(36,37)38)10-13-32(28)41-14-16-42(17-15-41)33(43)30-22-40(20-24-6-4-3-5-7-24)21-29(30)25-8-11-27(35)12-9-25/h3-13,19,23,29-31H,14-18,20-22,39H2,1-2H3/t29-,30+,31-/m0/s1
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| InChIKey |
ZMEBQZIGXQLVSL-YPKYBTACSA-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