General Information of the Compound
| Compound ID |
CP0126436
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| Compound Name |
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
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| Structure |
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| Formula |
C29H34N4O2
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| Molecular Weight |
470.617
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| Canonical SMILES |
O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
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| InChI |
InChI=1S/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/m0/s1
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| InChIKey |
LNFRMPJWRZFBPR-KJYTXNCISA-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