General Information of the Compound
| Compound ID |
CP0445259
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| Compound Name |
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2-carbamoylprop-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 |
C36H38N6O7
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| Molecular Weight |
666.735
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C36H38N6O7/c1-20(33(38)44)32(22-10-13-30-31(17-22)49-19-48-30)41-34(45)28(16-23-18-39-27-6-3-2-5-25(23)27)40-35(46)29-7-4-14-42(29)36(47)26(37)15-21-8-11-24(43)12-9-21/h2-3,5-6,8-13,17-18,26,28-29,32,39,43H,1,4,7,14-16,19,37H2,(H2,38,44)(H,40,46)(H,41,45)/t26-,28-,29-,32+/m0/s1
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| InChIKey |
LFOULBUVHVTXRQ-FHGVHELMSA-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