General Information of the Compound
| Compound ID |
CP0944876
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| Compound Name |
(12S,4S,7R,15R,18S,21S,24S,27S,30S)-21-((1H-imidazol-5-yl)methyl)-30-((1H-indol-3-yl)methyl)-15-acetamido-24-benzyl-4-((S)-sec-butyl)-27-(3-guanidinopropyl)-18-((R)-1-hydroxyethyl)-26-methyl-2,5,16,19,22,25,28,31-octaoxo-9,13-dithia-3,6,17,20,23,26,29-heptaaza-1(2,1)-pyrrolidina-11(1,3)-benzenacyclohentriacontaphane-7-carboxamide
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| Structure |
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| Formula |
C64H86N16O11S2
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| Molecular Weight |
1319.627
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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)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O
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| InChI |
InChI=1S/C64H86N16O11S2/c1-6-36(2)53-60(88)76-49(55(65)83)33-92-31-40-17-12-18-41(25-40)32-93-34-50(72-38(4)82)57(85)78-54(37(3)81)61(89)73-46(28-43-30-68-35-71-43)56(84)74-47(26-39-15-8-7-9-16-39)62(90)79(5)51(21-13-23-69-64(66)67)58(86)75-48(27-42-29-70-45-20-11-10-19-44(42)45)63(91)80-24-14-22-52(80)59(87)77-53/h7-12,15-20,25,29-30,35-37,46-54,70,81H,6,13-14,21-24,26-28,31-34H2,1-5H3,(H2,65,83)(H,68,71)(H,72,82)(H,73,89)(H,74,84)(H,75,86)(H,76,88)(H,77,87)(H,78,85)(H4,66,67,69)/t36-,37+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
QXPVZJDKFVQDGO-ZQZJLAJUSA-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