General Information of the Compound
| Compound ID |
CP0845390
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| Compound Name |
2-[3-[4-(2-Bromo-acetylamino)-phenyl]-2-(2-{2-[2-diallylamino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-propionylamino)-propionylamino]-4-methyl-pentanoic acid
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| Structure |
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| Formula |
C38H51BrN6O8
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| Molecular Weight |
799.764
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| Canonical SMILES |
C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C)C(=O)N[C@@H](Cc1ccc(NC(=O)CBr)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
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| InChI |
InChI=1S/C38H51BrN6O8/c1-7-17-45(18-8-2)32(21-27-11-15-29(46)16-12-27)37(51)41-24(5)34(48)40-25(6)35(49)43-30(36(50)44-31(38(52)53)19-23(3)4)20-26-9-13-28(14-10-26)42-33(47)22-39/h7-16,23-25,30-32,46H,1-2,17-22H2,3-6H3,(H,40,48)(H,41,51)(H,42,47)(H,43,49)(H,44,50)(H,52,53)/t24?,25?,30-,31-,32-/m0/s1
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| InChIKey |
RRKDGEXGIYODKG-USBLYKAKSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT01526, Delta-type opioid receptor