General Information of the Compound
Compound ID |
CP0521357
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Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpiperidin-4-yl)ethylamino]-propyl}-N',N'-dipropyl-5-nitroisophthalamide
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Structure |
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Formula |
C38H51N5O5
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Molecular Weight |
657.856
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Canonical SMILES |
CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1
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InChI |
InChI=1S/C38H51N5O5/c1-3-19-42(20-4-2)38(46)33-24-32(25-34(26-33)43(47)48)37(45)40-35(23-30-11-7-5-8-12-30)36(44)27-39-18-15-29-16-21-41(22-17-29)28-31-13-9-6-10-14-31/h5-14,24-26,29,35-36,39,44H,3-4,15-23,27-28H2,1-2H3,(H,40,45)/t35-,36+/m0/s1
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InChIKey |
ISDDMLODBITQPG-MPQUPPDSSA-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