General Information of the Compound
| Compound ID |
CP0965298
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| Compound Name |
3-[2-[2-[2-[2-[[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-7-(carboxymethyl)-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-53-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
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| Structure |
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| Formula |
C118H162N36O25S2
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| Molecular Weight |
2548.955
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCOCCC(=O)O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)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/C118H162N36O25S2/c1-2-3-24-81-98(160)136-60-95(155)139-90(53-70-58-127-64-137-70)107(169)145-86(49-66-18-6-4-7-19-66)103(165)141-83(28-15-37-130-115(121)122)100(162)148-89(52-69-57-135-80-26-13-11-23-73(69)80)106(168)150-92(55-97(158)159)109(171)144-85(30-17-39-132-117(125)126)102(164)152-94-63-181-113-77-34-32-75-74(78(75)61-179-118(174)133-40-42-176-44-46-178-48-47-177-45-43-175-41-35-96(156)157)31-33-76(77)112(153-154-113)180-62-93(110(172)140-81)151-101(163)84(29-16-38-131-116(123)124)143-105(167)88(51-68-56-134-79-25-12-10-22-72(68)79)147-99(161)82(27-14-36-129-114(119)120)142-104(166)87(50-67-20-8-5-9-21-67)146-108(170)91(149-111(94)173)54-71-59-128-65-138-71/h4-13,18-23,25-26,56-59,64-65,74-75,78,81-94,134-135H,2-3,14-17,24,27-55,60-63H2,1H3,(H,127,137)(H,128,138)(H,133,174)(H,136,160)(H,139,155)(H,140,172)(H,141,165)(H,142,166)(H,143,167)(H,144,171)(H,145,169)(H,146,170)(H,147,161)(H,148,162)(H,149,173)(H,150,168)(H,151,163)(H,152,164)(H,156,157)(H,158,159)(H4,119,120,129)(H4,121,122,130)(H4,123,124,131)(H4,125,126,132)/t74?,75?,78?,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-/m0/s1
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| InChIKey |
WBTHAPYEEKFPSX-GFOHKEJPSA-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