General Information of the Compound
| Compound ID |
CP0954207
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| Compound Name |
1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16,31-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,34-dimethyl-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine
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| Structure |
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| Formula |
C84H118N28O15S2
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| Molecular Weight |
1824.183
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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](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C84H118N28O15S2/c1-6-45(2)66-78(124)108-62-41-128-129-42-63(107-70(116)56(26-16-30-94-83(87)88)100-68(114)46(3)99-69(115)55(25-15-29-93-82(85)86)101-71(117)57(33-48-19-9-7-10-20-48)102-72(118)58(103-74(62)120)36-51-39-91-43-97-51)75(121)110-67(47(4)113)79(125)104-59(37-52-40-92-44-98-52)73(119)105-60(34-49-21-11-8-12-22-49)80(126)111(5)64(27-17-31-95-84(89)90)76(122)106-61(35-50-38-96-54-24-14-13-23-53(50)54)81(127)112-32-18-28-65(112)77(123)109-66/h7-14,19-24,38-40,43-47,55-67,96,113H,6,15-18,25-37,41-42H2,1-5H3,(H,91,97)(H,92,98)(H,99,115)(H,100,114)(H,101,117)(H,102,118)(H,103,120)(H,104,125)(H,105,119)(H,106,122)(H,107,116)(H,108,124)(H,109,123)(H,110,121)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t45-,46-,47+,55-,56-,57+,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-/m0/s1
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| InChIKey |
UELLOIOSXYBLCZ-FDCSYSEZSA-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: PT00911, Melanocyte-stimulating hormone receptor