General Information of the Compound
| Compound ID |
CP0543992
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| Compound Name |
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 |
C40H49Cl2FN6O6
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| Molecular Weight |
799.772
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| Canonical SMILES |
CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C40H49Cl2FN6O6/c1-3-5-6-34(47-38(53)33(44)21-25-9-14-30(50)15-10-25)39(54)45-24-36(51)46-35(22-26-7-11-27(43)12-8-26)40(55)48-19-17-28(18-20-48)49(37(52)4-2)29-13-16-31(41)32(42)23-29/h7-16,23,28,33-35,50H,3-6,17-22,24,44H2,1-2H3,(H,45,54)(H,46,51)(H,47,53)/t33-,34+,35-/m0/s1
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| InChIKey |
UKUQNPULUQDCMS-XFQWPLCWSA-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