General Information of the Compound
| Compound ID |
CP0572845
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| Compound Name |
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-5-(1,3-dihydroxypropan-2-ylamino)-2-hydroxy-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C26H39N5O8
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| Molecular Weight |
549.625
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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)CC(=O)NC(CO)CO
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| InChI |
InChI=1S/C26H39N5O8/c1-14(2)8-20(30-25(37)23(35)18(27)10-22(34)29-16(12-32)13-33)24(36)31-21(26(38)39-3)9-15-11-28-19-7-5-4-6-17(15)19/h4-7,11,14,16,18,20-21,23,28,32-33,35H,8-10,12-13,27H2,1-3H3,(H,29,34)(H,30,37)(H,31,36)/t18-,20+,21+,23+/m1/s1
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| InChIKey |
BFWHTLSVKCBXCS-ANZJIFDASA-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