General Information of the Compound
| Compound ID |
CP0439123
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| Compound Name |
(2S)-1-[(3S,6S,9S,12S)-12-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carbonyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C65H95N17O13
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| Molecular Weight |
1322.581
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)NC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1
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| InChI |
InChI=1S/C65H95N17O13/c1-5-39(4)55-63(94)80-50(64(95)82-29-15-22-51(82)62(93)76-44(56(67)87)20-12-13-27-66)35-72-52(84)33-49(61(92)77-45(58(89)81-55)21-14-28-70-65(68)69)79-59(90)47(30-38(2)3)78-60(91)48(32-40-16-8-6-9-17-40)75-54(86)37-73-53(85)36-74-57(88)46(31-41-23-25-43(83)26-24-41)71-34-42-18-10-7-11-19-42/h6-11,16-19,23-26,38-39,44-51,55,71,83H,5,12-15,20-22,27-37,66H2,1-4H3,(H2,67,87)(H,72,84)(H,73,85)(H,74,88)(H,75,86)(H,76,93)(H,77,92)(H,78,91)(H,79,90)(H,80,94)(H,81,89)(H4,68,69,70)/t39-,44-,45-,46-,47-,48-,49-,50-,51-,55-/m0/s1
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| InChIKey |
GGWOHSUCAITXKE-YINMJOQFSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor