General Information of the Compound
| Compound ID |
CP0379719
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| Compound Name |
(R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-N-(2-((S)-3-(4-fluorophenyl)-1-oxo-1-(4-(N-phenylpropionamido)piperidin-1-yl)propan-2-ylamino)-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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| Structure |
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| Formula |
C46H53FN6O6
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| Molecular Weight |
804.964
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| Canonical SMILES |
CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
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| InChI |
InChI=1S/C46H53FN6O6/c1-4-43(56)53(35-12-6-5-7-13-35)36-18-20-51(21-19-36)46(59)40(24-31-14-16-34(47)17-15-31)50-42(55)27-49-44(57)41-25-32-10-8-9-11-33(32)28-52(41)45(58)39(48)26-38-29(2)22-37(54)23-30(38)3/h5-17,22-23,36,39-41,54H,4,18-21,24-28,48H2,1-3H3,(H,49,57)(H,50,55)/t39-,40-,41+/m0/s1
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| InChIKey |
BLZCMPIPJYNCCB-YZBUDRBASA-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: PT01549, Mu-type opioid receptor