General Information of the Compound
| Compound ID |
CP0952829
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| Compound Name |
(3S,6R,13R,16S,19S,22S,25S,28S,33aS)-19-((1H-imidazol-5-yl)methyl)-28-((1H-indol-3-yl)methyl)-13-acetamido-22-benzyl-3-((S)-sec-butyl)-25-(3-guanidinopropyl)-16-((R)-1-hydroxyethyl)-24-methyl-1,4,14,17,20,23,26,29-octaoxotriacontahydro-11H-pyrrolo[2,1-k][1,2]dithia[6,9,12,15,18,21,24,27]octaazacyclohentriacontine-6-carboxamide
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| Structure |
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| Formula |
C58H82N16O11S2
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| Molecular Weight |
1243.529
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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)CCSSCC[C@H](C(N)=O)NC1=O
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| InChI |
InChI=1S/C58H82N16O11S2/c1-6-32(2)47-54(82)67-40(49(59)77)20-24-86-87-25-21-41(66-34(4)76)50(78)72-48(33(3)75)55(83)68-42(28-37-30-62-31-65-37)51(79)69-43(26-35-14-8-7-9-15-35)56(84)73(5)45(18-12-22-63-58(60)61)52(80)70-44(27-36-29-64-39-17-11-10-16-38(36)39)57(85)74-23-13-19-46(74)53(81)71-47/h7-11,14-17,29-33,40-48,64,75H,6,12-13,18-28H2,1-5H3,(H2,59,77)(H,62,65)(H,66,76)(H,67,82)(H,68,83)(H,69,79)(H,70,80)(H,71,81)(H,72,78)(H4,60,61,63)/t32-,33+,40+,41+,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
MWUXCBIVLGSGOO-INFFCAIZSA-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