General Information of the Compound
| Compound ID |
CP0946660
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| Compound Name |
(5R,8S,11S,14S,17S,20S)-11-((1H-imidazol-4-yl)methyl)-20-((2R)-1-amino-3-(2,5-dioxo-1-(3-palmitamidopropyl)pyrrolidin-3-ylthio)-1-oxopropan-2-ylcarbamoyl)-5-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-8-benzyl-14-isobutyl-17-(2-(methylthio)ethyl)-6,9,12,15,18-pentaoxo-2-thia-7,10,13,16,19-pentaazadocosan-22-oic acid
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| Formula |
C70H107N13O14S3
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| Molecular Weight |
1450.904
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
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| InChI |
InChI=1S/C70H107N13O14S3/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-25-59(85)74-32-22-33-83-60(86)41-58(70(83)97)100-43-57(62(72)89)82-69(96)56(40-61(87)88)81-65(92)52(31-35-99-5)77-66(93)53(36-45(2)3)78-68(95)55(39-48-42-73-44-75-48)80-67(94)54(38-46-23-19-18-20-24-46)79-64(91)51(30-34-98-4)76-63(90)50(71)37-47-26-28-49(84)29-27-47/h18-20,23-24,26-29,42,44-45,50-58,84H,6-17,21-22,25,30-41,43,71H2,1-5H3,(H2,72,89)(H,73,75)(H,74,85)(H,76,90)(H,77,93)(H,78,95)(H,79,91)(H,80,94)(H,81,92)(H,82,96)(H,87,88)/t50-,51+,52-,53-,54-,55-,56-,57-,58?/m0/s1
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| InChIKey |
PXKVDJONXZSCHP-FVSZKLDUSA-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: PT01515, Mu-type opioid receptor