General Information of the Compound
| Compound ID |
CP0953392
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| Compound Name |
(12S,4S,7R,17R,20S,23S,26S,29S,32S)-23-((1H-imidazol-5-yl)methyl)-32-((1H-indol-3-yl)methyl)-17-acetamido-26-benzyl-4-((S)-sec-butyl)-29-(3-guanidinopropyl)-20-((R)-1-hydroxyethyl)-28-methyl-2,5,18,21,24,27,30,33-octaoxo-10,14-dithia-3,6,19,22,25,28,31-heptaaza-1(2,1)-pyrrolidina-12(1,4)-benzenacyclotritriacontaphane-7-carboxamide
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| Structure |
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| Formula |
C66H90N16O11S2
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| Molecular Weight |
1347.681
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccc(cc2)CSCC[C@H](C(N)=O)NC1=O
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| InChI |
InChI=1S/C66H90N16O11S2/c1-6-38(2)55-62(90)75-48(57(67)85)24-28-94-35-42-20-22-43(23-21-42)36-95-29-25-49(74-40(4)84)58(86)80-56(39(3)83)63(91)76-50(32-45-34-70-37-73-45)59(87)77-51(30-41-14-8-7-9-15-41)64(92)81(5)53(18-12-26-71-66(68)69)60(88)78-52(31-44-33-72-47-17-11-10-16-46(44)47)65(93)82-27-13-19-54(82)61(89)79-55/h7-11,14-17,20-23,33-34,37-39,48-56,72,83H,6,12-13,18-19,24-32,35-36H2,1-5H3,(H2,67,85)(H,70,73)(H,74,84)(H,75,90)(H,76,91)(H,77,87)(H,78,88)(H,79,89)(H,80,86)(H4,68,69,71)/t38-,39+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
GSJMOWWRDXBJNA-QVKFSNMJSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor