General Information of the Compound
| Compound ID |
CP0446819
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| Compound Name |
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-(4-methoxyphenyl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C36H40N6O6
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| Molecular Weight |
652.752
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| Canonical SMILES |
COc1ccc(cc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=C)C(N)=O
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| InChI |
InChI=1S/C36H40N6O6/c1-21(33(38)44)32(23-11-15-26(48-2)16-12-23)41-34(45)30(19-24-20-39-29-7-4-3-6-27(24)29)40-35(46)31-8-5-17-42(31)36(47)28(37)18-22-9-13-25(43)14-10-22/h3-4,6-7,9-16,20,28,30-32,39,43H,1,5,8,17-19,37H2,2H3,(H2,38,44)(H,40,46)(H,41,45)/t28-,30-,31-,32+/m0/s1
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| InChIKey |
WPWLYNPGSJQWTG-BNAYGLTLSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor