General Information of the Compound
| Compound ID |
CP0407919
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| Compound Name |
(2S,3R)-N'-[(3S)-1-[[3-(2-chloroanilino)phenyl]methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
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| Structure |
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| Formula |
C30H41ClN4O3
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| Molecular Weight |
541.136
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| Canonical SMILES |
CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccccc3Cl)c2)C1=O)C(N)=O
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| InChI |
InChI=1S/C30H41ClN4O3/c1-4-10-23(28(32)36)24(17-20(2)3)29(37)34-27-15-7-8-16-35(30(27)38)19-21-11-9-12-22(18-21)33-26-14-6-5-13-25(26)31/h5-6,9,11-14,18,20,23-24,27,33H,4,7-8,10,15-17,19H2,1-3H3,(H2,32,36)(H,34,37)/t23-,24+,27-/m0/s1
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| InChIKey |
JHABJVKRUFEAOR-XFAFFCHDSA-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