General Information of the Compound
| Compound ID |
CP0527959
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| Compound Name |
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]-N-[(2S)-1-[4-(3,4-dichloro-N-propanoylanilino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C44H48Cl2FN5O5
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| Molecular Weight |
816.802
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| Canonical SMILES |
CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1cc(C)c(O)c(C)c1)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C44H48Cl2FN5O5/c1-4-40(53)52(34-13-14-35(45)36(46)24-34)33-15-17-50(18-16-33)44(57)38(22-28-9-11-32(47)12-10-28)49-42(55)39-23-30-7-5-6-8-31(30)25-51(39)43(56)37(48)21-29-19-26(2)41(54)27(3)20-29/h5-14,19-20,24,33,37-39,54H,4,15-18,21-23,25,48H2,1-3H3,(H,49,55)/t37-,38-,39+/m0/s1
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| InChIKey |
AXIMWGIJSAJOAU-VDYROPKHSA-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: PT01549, Mu-type opioid receptor