General Information of the Compound
| Compound ID |
CP0379549
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| Compound Name |
(S)-2-((S)-1-((S)-2-((4R,7S,10R)-10-amino-7-(4-hydroxybenzyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxamido)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
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| Structure |
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| Formula |
C35H42N8O8S2
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| Molecular Weight |
766.903
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| Canonical SMILES |
N[C@H]1CSSC[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/C35H42N8O8S2/c36-24-17-52-53-18-28(42-31(46)25(39-30(24)45)13-21-8-10-23(44)11-9-21)32(47)40-26(15-22-16-37-19-38-22)34(49)43-12-4-7-29(43)33(48)41-27(35(50)51)14-20-5-2-1-3-6-20/h1-3,5-6,8-11,16,19,24-29,44H,4,7,12-15,17-18,36H2,(H,37,38)(H,39,45)(H,40,47)(H,41,48)(H,42,46)(H,50,51)/t24-,25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
NLSMVHZVUXJRBT-AQRCPPRCSA-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