General Information of the Compound
| Compound ID |
CP0495192
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| Compound Name |
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[4-(3,4-dichloro-N-propanoylanilino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C42H53Cl2FN6O6
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| Molecular Weight |
827.826
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| Canonical SMILES |
CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C42H53Cl2FN6O6/c1-5-7-8-36(49-40(55)35(46)23-32-25(3)19-31(52)20-26(32)4)41(56)47-24-38(53)48-37(21-27-9-11-28(45)12-10-27)42(57)50-17-15-29(16-18-50)51(39(54)6-2)30-13-14-33(43)34(44)22-30/h9-14,19-20,22,29,35-37,52H,5-8,15-18,21,23-24,46H2,1-4H3,(H,47,56)(H,48,53)(H,49,55)/t35-,36+,37-/m0/s1
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| InChIKey |
KZEKPERUEWEVSS-QOEXFKEZSA-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