General Information of the Compound
| Compound ID |
CP0964820
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| Compound Name |
1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-37-(4-aminobutyl)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,31-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-16-yl]propyl]guanidine
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| Structure |
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| Formula |
C89H116N24O15S2
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| Molecular Weight |
1826.194
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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](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
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| InChI |
InChI=1S/C89H116N24O15S2/c1-6-49(2)73-85(125)109-69-45-129-130-46-70(108-75(115)50(3)100-77(117)64(37-54-41-96-60-27-15-13-25-58(54)60)103-76(116)62(29-17-18-32-90)101-78(118)63(35-52-21-9-7-10-22-52)102-79(119)65(104-81(69)121)39-56-43-93-47-98-56)82(122)111-74(51(4)114)86(126)105-66(40-57-44-94-48-99-57)80(120)106-67(36-53-23-11-8-12-24-53)87(127)112(5)71(30-19-33-95-89(91)92)83(123)107-68(38-55-42-97-61-28-16-14-26-59(55)61)88(128)113-34-20-31-72(113)84(124)110-73/h7-16,21-28,41-44,47-51,62-74,96-97,114H,6,17-20,29-40,45-46,90H2,1-5H3,(H,93,98)(H,94,99)(H,100,117)(H,101,118)(H,102,119)(H,103,116)(H,104,121)(H,105,126)(H,106,120)(H,107,123)(H,108,115)(H,109,125)(H,110,124)(H,111,122)(H4,91,92,95)/t49-,50-,51+,62-,63+,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
LICCWOCOLMEXQP-HKMYQXKPSA-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