General Information of the Compound
| Compound ID |
CP0568802
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| Compound Name |
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-(4-hydroxyphenoxy)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C29H38N4O7
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| Molecular Weight |
554.644
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| Canonical SMILES |
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1
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| InChI |
InChI=1S/C29H38N4O7/c1-17(2)14-24(32-28(37)26(35)22(30)12-13-40-20-10-8-19(34)9-11-20)27(36)33-25(29(38)39-3)15-18-16-31-23-7-5-4-6-21(18)23/h4-11,16-17,22,24-26,31,34-35H,12-15,30H2,1-3H3,(H,32,37)(H,33,36)/t22-,24+,25+,26+/m1/s1
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| InChIKey |
ZPHQKYQWQLYSDS-DNZIZEQUSA-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: PT04212, Endoplasmic reticulum aminopeptidase 1
Protein ID: PT01964, Endoplasmic reticulum aminopeptidase 2
Protein ID: PT05005, Interleukin-1 receptor antagonist protein