General Information of the Compound
| Compound ID |
CP0398158
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| Compound Name |
(S)-2-((S)-1-((S)-2-((5R,8S,11R)-11-amino-8-(4-hydroxybenzyl)-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecane-5-carboxamido)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
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| Structure |
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| Formula |
C37H46N8O8S2
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| Molecular Weight |
794.957
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| Canonical SMILES |
N[C@@H]1CCSSCC[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C37H46N8O8S2/c38-26-12-15-54-55-16-13-27(41-34(49)28(42-32(26)47)17-23-8-10-25(46)11-9-23)33(48)43-29(19-24-20-39-21-40-24)36(51)45-14-4-7-31(45)35(50)44-30(37(52)53)18-22-5-2-1-3-6-22/h1-3,5-6,8-11,20-21,26-31,46H,4,7,12-19,38H2,(H,39,40)(H,41,49)(H,42,47)(H,43,48)(H,44,50)(H,52,53)/t26-,27-,28+,29+,30+,31+/m1/s1
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| InChIKey |
VONFJXUWECQUIR-CJKOIZGMSA-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
Protein ID: PT01820, Aminopeptidase N
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase