General Information of the Compound
| Compound ID |
CP0538351
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| Compound Name |
2-[2-({2-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-3-(4-isothiocyanato-phenyl)-propionylamino]-3-phenyl-propionic acid
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| Structure |
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| Formula |
C38H37N5O6S
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| Molecular Weight |
691.81
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| Canonical SMILES |
NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C38H37N5O6S/c39-31(18-25-12-16-30(44)17-13-25)37(47)43-22-28-9-5-4-8-27(28)21-34(43)36(46)41-32(19-26-10-14-29(15-11-26)40-23-50)35(45)42-33(38(48)49)20-24-6-2-1-3-7-24/h1-17,31-34,44H,18-22,39H2,(H,41,46)(H,42,45)(H,48,49)/t31?,32-,33-,34-/m0/s1
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| InChIKey |
IOWORNRQRWYCPX-GSSGUZCNSA-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: PT01549, Mu-type opioid receptor