General Information of the Compound
Compound ID |
CP0155177
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Compound Name |
[4-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone
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Structure |
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Formula |
C28H34F2N6O2
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Molecular Weight |
524.616
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Canonical SMILES |
O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ncn(CC(F)F)n3)CC2)N1)c1ccccc1
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InChI |
InChI=1S/C28H34F2N6O2/c29-25(30)17-36-19-31-26(33-36)18-34-12-14-35(15-13-34)28(38)22-8-6-20(7-9-22)16-23-10-11-24(32-23)27(37)21-4-2-1-3-5-21/h1-9,19,23-25,27,32,37H,10-18H2/t23-,24+,27+/m0/s1
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InChIKey |
YLRSLIWLHGPCOC-CLCZQPDDSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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