General Information of the Compound
| Compound ID |
CP0087118
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]carbamoylamino]hexanoic acid
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| Structure |
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| Formula |
C86H122ClN21O15
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| Molecular Weight |
1725.507
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)C(O)=O
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| InChI |
InChI=1S/C86H122ClN21O15/c1-52(2)45-69(105-81(119)70(49-58-28-30-59(87)31-29-58)100-73(111)51-98-75(113)55(5)99-76(114)64(88)50-63-53(3)46-62(109)47-54(63)4)80(118)102-66(27-18-40-95-85(92)93)77(115)101-65(26-17-39-94-84(90)91)78(116)103-67(32-33-72(89)110)79(117)106-71(48-57-21-11-7-12-22-57)82(120)104-68(83(121)122)25-15-16-38-96-86(123)97-41-34-74(112)108(60-23-13-8-14-24-60)61-36-43-107(44-37-61)42-35-56-19-9-6-10-20-56/h6-14,19-24,28-31,46-47,52,55,61,64-71,109H,15-18,25-27,32-45,48-51,88H2,1-5H3,(H2,89,110)(H,98,113)(H,99,114)(H,100,111)(H,101,115)(H,102,118)(H,103,116)(H,104,120)(H,105,119)(H,106,117)(H,121,122)(H4,90,91,94)(H4,92,93,95)(H2,96,97,123)/t55-,64+,65-,66+,67+,68+,69+,70+,71+/m1/s1
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| InChIKey |
PLUMIBDAPFTPHI-DDDCEGLSSA-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