General Information of the Compound
| Compound ID |
CP0955030
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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-(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,43-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 |
C89H121N27O15S2
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| Molecular Weight |
1873.255
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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](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C89H121N27O15S2/c1-6-48(2)71-83(128)112-67-45-132-133-46-68(111-75(120)61(30-18-34-98-88(92)93)105-77(122)63(39-53-42-100-58-27-15-13-25-56(53)58)107-74(119)60(29-17-33-97-87(90)91)104-76(121)62(37-51-21-9-7-10-22-51)106-73(118)49(3)103-79(67)124)80(125)114-72(50(4)117)84(129)108-64(41-55-44-96-47-102-55)78(123)109-65(38-52-23-11-8-12-24-52)85(130)115(5)69(31-19-35-99-89(94)95)81(126)110-66(40-54-43-101-59-28-16-14-26-57(54)59)86(131)116-36-20-32-70(116)82(127)113-71/h7-16,21-28,42-44,47-50,60-72,100-101,117H,6,17-20,29-41,45-46H2,1-5H3,(H,96,102)(H,103,124)(H,104,121)(H,105,122)(H,106,118)(H,107,119)(H,108,129)(H,109,123)(H,110,126)(H,111,120)(H,112,128)(H,113,127)(H,114,125)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t48-,49-,50+,60-,61-,62+,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
UICVQJGBBAMKDX-YKJXLCRQSA-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