General Information of the Compound
| Compound ID |
CP0485594
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| Compound Name |
(2S,3R)-N'-[(3S)-1-[[3-(1,3-benzodioxol-5-ylamino)phenyl]methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
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| Structure |
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| Formula |
C31H42N4O5
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| Molecular Weight |
550.7
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| Canonical SMILES |
CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccc4OCOc4c3)c2)C1=O)C(N)=O
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| InChI |
InChI=1S/C31H42N4O5/c1-4-8-24(29(32)36)25(15-20(2)3)30(37)34-26-11-5-6-14-35(31(26)38)18-21-9-7-10-22(16-21)33-23-12-13-27-28(17-23)40-19-39-27/h7,9-10,12-13,16-17,20,24-26,33H,4-6,8,11,14-15,18-19H2,1-3H3,(H2,32,36)(H,34,37)/t24-,25+,26-/m0/s1
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| InChIKey |
NDGJFVLCWLEVLI-NXCFDTQHSA-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