General Information of the Compound
| Compound ID |
CP0369954
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide
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| Structure |
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| Formula |
C49H62N8O7
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| Molecular Weight |
875.084
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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| InChI |
InChI=1S/C49H62N8O7/c1-34(2)28-42(48(63)53-33-46(61)57(38-16-10-5-11-17-38)39-23-26-56(27-24-39)25-22-35-12-6-3-7-13-35)55-49(64)43(30-36-14-8-4-9-15-36)54-45(60)32-51-44(59)31-52-47(62)41(50)29-37-18-20-40(58)21-19-37/h3-21,34,39,41-43,58H,22-33,50H2,1-2H3,(H,51,59)(H,52,62)(H,53,63)(H,54,60)(H,55,64)/t41-,42-,43-/m0/s1
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| InChIKey |
WRWJIXPKEOGFRL-SVWSIEHRSA-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: PT01549, Mu-type opioid receptor