General Information of the Compound
| Compound ID |
CP0550440
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| Compound Name |
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(3,4,5-trifluorophenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C28H33F3N4O6
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| Molecular Weight |
578.588
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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)COc1cc(F)c(F)c(F)c1
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| InChI |
InChI=1S/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/t20-,22+,23+,25+/m1/s1
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| InChIKey |
ZGOYLLCQBCBXHF-GIQJJWITSA-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