General Information of the Compound
| Compound ID |
CP0155176
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| Compound Name |
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]methyl]piperazin-1-yl]methanone
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| Structure |
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| Formula |
C32H36N6O3
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| Molecular Weight |
552.679
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| Canonical SMILES |
Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
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| InChI |
InChI=1S/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/m0/s1
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| InChIKey |
XIBYXZUPGGMCHX-CVXIRMMQSA-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