General Information of the Compound
| Compound ID |
CP0916467
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| Compound Name |
2-[2-(2-{2-[2-Dibenzylamino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-(4-isothiocyanato-phenyl)-propionylamino]-4-methyl-pentanoic acid
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| Structure |
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| Formula |
C43H48N6O7S
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| Molecular Weight |
792.959
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C=S)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C43H48N6O7S/c1-29(2)21-37(43(55)56)48-41(53)36(22-30-13-17-34(18-14-30)46-28-57)47-40(52)25-44-39(51)24-45-42(54)38(23-31-15-19-35(50)20-16-31)49(26-32-9-5-3-6-10-32)27-33-11-7-4-8-12-33/h3-20,29,36-38,50H,21-27H2,1-2H3,(H,44,51)(H,45,54)(H,47,52)(H,48,53)(H,55,56)/t36-,37-,38-/m0/s1
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| InChIKey |
NVLNSROOAIJTHH-QXUSSCGESA-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