General Information of the Compound
| Compound ID |
CP0955805
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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-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-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 |
C91H117N25O15S2
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| Molecular Weight |
1865.231
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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](Cc1ccc3ccccc3c1)C(=O)N[C@@H](C)C(=O)N2
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| InChI |
InChI=1S/C91H117N25O15S2/c1-6-50(2)74-86(128)112-70-46-132-133-47-71(111-76(118)51(3)103-78(120)65(39-55-31-32-56-24-13-14-25-57(56)36-55)105-77(119)63(28-17-33-98-90(92)93)104-79(121)64(37-53-20-9-7-10-21-53)106-80(122)66(107-82(70)124)41-59-44-96-48-101-59)83(125)114-75(52(4)117)87(129)108-67(42-60-45-97-49-102-60)81(123)109-68(38-54-22-11-8-12-23-54)88(130)115(5)72(29-18-34-99-91(94)95)84(126)110-69(40-58-43-100-62-27-16-15-26-61(58)62)89(131)116-35-19-30-73(116)85(127)113-74/h7-16,20-27,31-32,36,43-45,48-52,63-75,100,117H,6,17-19,28-30,33-35,37-42,46-47H2,1-5H3,(H,96,101)(H,97,102)(H,103,120)(H,104,121)(H,105,119)(H,106,122)(H,107,124)(H,108,129)(H,109,123)(H,110,126)(H,111,118)(H,112,128)(H,113,127)(H,114,125)(H4,92,93,98)(H4,94,95,99)/t50-,51-,52+,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-/m0/s1
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| InChIKey |
APHPBWUTFHDTLW-UQNCHQIHSA-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