General Information of the Compound
| Compound ID |
CP0915717
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| Compound Name |
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)-50-hex-5-ynyl-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49,51-heptadecaoxo-47,53-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,50-hexadecazatricyclo[26.17.9.048,52]tetrapentacont-48(52)-en-7-yl]acetic acid
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| Structure |
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| Formula |
C104H136N34O19S2
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| Molecular Weight |
2230.585
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| Canonical SMILES |
C#CCCCCN1C(=O)C2=C(SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC3=O)C1=O
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| InChI |
InChI=1S/C104H136N34O19S2/c1-3-5-7-18-40-138-99(156)83-84(100(138)157)159-54-80-98(155)134-77(46-62-51-114-56-123-62)95(152)131-73(42-58-25-12-9-13-26-58)91(148)127-68(32-19-36-115-101(105)106)86(143)132-74(43-59-48-119-65-30-16-14-27-63(59)65)92(149)128-70(34-21-38-117-103(109)110)88(145)136-79(53-158-83)97(154)125-67(29-6-4-2)85(142)121-52-81(139)124-76(45-61-50-113-55-122-61)94(151)130-72(41-57-23-10-8-11-24-57)90(147)126-69(33-20-37-116-102(107)108)87(144)133-75(44-60-49-120-66-31-17-15-28-64(60)66)93(150)135-78(47-82(140)141)96(153)129-71(89(146)137-80)35-22-39-118-104(111)112/h1,8-17,23-28,30-31,48-51,55-56,67-80,119-120H,4-7,18-22,29,32-47,52-54H2,2H3,(H,113,122)(H,114,123)(H,121,142)(H,124,139)(H,125,154)(H,126,147)(H,127,148)(H,128,149)(H,129,153)(H,130,151)(H,131,152)(H,132,143)(H,133,144)(H,134,155)(H,135,150)(H,136,145)(H,137,146)(H,140,141)(H4,105,106,115)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
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| InChIKey |
HRTHPANNFOMYJE-LPRGXNBOSA-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