General Information of the Compound
| Compound ID |
CP0379938
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| Compound Name |
(3S,6R,12S)-3-benzyl-12-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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| Structure |
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| Formula |
C33H34N6O6
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| Molecular Weight |
610.671
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| Canonical SMILES |
Oc1ccc(C[C@@H]2NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)cc1
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| InChI |
InChI=1S/C33H34N6O6/c40-23-12-10-21(11-13-23)15-26-31(43)35-19-30(42)38-28(16-22-17-34-25-9-5-4-8-24(22)25)33(45)39-27(14-20-6-2-1-3-7-20)32(44)36-18-29(41)37-26/h1-13,17,26-28,34,40H,14-16,18-19H2,(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H,39,45)/t26-,27-,28+/m0/s1
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| InChIKey |
WKZHACDRBVVYQG-HZFUHODCSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor