General Information of the Compound
| Compound ID |
CP0543991
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| Compound Name |
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-3-(4-chlorophenyl)-1-[4-(3,4-dichloro-N-propanoylanilino)piperidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
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| Structure |
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| Formula |
C39H47Cl3N6O6
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| Molecular Weight |
802.2
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| Canonical SMILES |
CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C39H47Cl3N6O6/c1-5-36(51)48(28-10-11-31(41)32(42)19-28)27-12-14-47(15-13-27)39(54)34(18-25-6-8-26(40)9-7-25)46-35(50)21-44-37(52)24(4)45-38(53)33(43)20-30-22(2)16-29(49)17-23(30)3/h6-11,16-17,19,24,27,33-34,49H,5,12-15,18,20-21,43H2,1-4H3,(H,44,52)(H,45,53)(H,46,50)/t24-,33+,34+/m1/s1
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| InChIKey |
KDFZRMRUMBKVJQ-JDGSVOMQSA-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