General Information of the Compound
| Compound ID |
CP0389474
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| Compound Name |
(2R,5S,8R)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,14-tetraoxo-1,4,7,11-tetrazacyclotetradecane-8-carboxamide
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| Structure |
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| Formula |
C27H30N6O5
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| Molecular Weight |
518.574
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| Canonical SMILES |
NC(=O)[C@H]1CC(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
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| InChI |
InChI=1S/C27H30N6O5/c28-25(36)20-14-24(35)29-11-10-23(34)31-22(13-17-15-30-19-9-5-4-8-18(17)19)27(38)33-21(26(37)32-20)12-16-6-2-1-3-7-16/h1-9,15,20-22,30H,10-14H2,(H2,28,36)(H,29,35)(H,31,34)(H,32,37)(H,33,38)/t20-,21+,22-/m1/s1
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| InChIKey |
MHHORFPFSAYJRI-BHIFYINESA-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