General Information of the Compound
| Compound ID |
CP0534824
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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-hydroxyphenyl)propanamide
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| Structure |
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| Formula |
C37H43Cl3N6O6
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| Molecular Weight |
774.146
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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)Cc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C37H43Cl3N6O6/c1-3-34(49)46(27-10-13-29(39)30(40)20-27)26-14-16-45(17-15-26)37(52)32(19-24-4-8-25(38)9-5-24)44-33(48)21-42-35(50)22(2)43-36(51)31(41)18-23-6-11-28(47)12-7-23/h4-13,20,22,26,31-32,47H,3,14-19,21,41H2,1-2H3,(H,42,50)(H,43,51)(H,44,48)/t22-,31+,32+/m1/s1
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| InChIKey |
SJPRZPOIXMISSI-PDXWSVEKSA-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