General Information of the Compound
| Compound ID |
CP0912795
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| Compound Name |
(4S,10S,13S,16S)-16-acetamido-10-benzyl-4-((6-chloro-1H-indol-3-yl)methyl)-13-(4-hydroxybenzyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
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| Structure |
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| Formula |
C38H42ClN7O9
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| Molecular Weight |
776.247
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| Canonical SMILES |
CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C38H42ClN7O9/c1-21(47)43-32(18-34(50)51)38(55)46-30(15-23-8-11-26(48)12-9-23)37(54)45-29(14-22-6-4-3-5-7-22)36(53)42-20-33(49)44-31(35(52)40-2)16-24-19-41-28-17-25(39)10-13-27(24)28/h3-13,17,19,29-32,41,48H,14-16,18,20H2,1-2H3,(H,40,52)(H,42,53)(H,43,47)(H,44,49)(H,45,54)(H,46,55)(H,50,51)/t29-,30-,31-,32-/m0/s1
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| InChIKey |
RWBJJOCAPDVLKF-YDPTYEFTSA-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