General Information of the Compound
| Compound ID |
CP0859604
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,39S,42S,45S,48S,51S,57S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-((1H-indol-3-yl)methyl)-30-amino-8-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-5,17-di-sec-butyl-26-carbamoyl-23-((R)-1-hydroxyethyl)-14-isobutyl-3,6,9,12,15,18,21,24-octaoxo-1-phenyl-4,7,10,13,16,19,22,25-octaazatriacontan-2-ylcarbamoyl)-18-(2-amino-2-oxoethyl)-57-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-48-benzyl-27-sec-butyl-36-butyl-39-(2-carboxyethyl)-21,42-bis(carboxymethyl)-33-(4-chlorobenzyl)-6-(3-guanidinopropyl)-30-((R)-1-hydroxyethyl)-45,51-bis(hydroxymethyl)-15,24-diisobutyl-9,12-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontane-1,59-dioic acid
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| Structure |
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| Formula |
C156H234ClN41O47
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| Molecular Weight |
3471.281
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| Canonical SMILES |
CCCCC(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O)[C@@H](C)CC)[C@H](C)CC)[C@H](C)CC)[C@@H](C)O
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| InChI |
InChI=1S/C156H234ClN41O47/c1-18-22-39-94(178-135(225)97(48-50-118(208)209)179-143(233)108(64-120(212)213)190-150(240)112(72-200)193-139(229)101(56-84-34-25-23-26-35-84)185-149(239)111(71-199)175-117(207)70-170-132(222)107(63-119(210)211)174-116(206)69-169-131(221)91(159)60-89-68-166-73-171-89)133(223)183-103(58-86-43-45-88(157)46-44-86)148(238)198-127(83(17)202)155(245)196-125(79(13)21-4)153(243)191-99(54-75(7)8)138(228)189-110(66-122(216)217)145(235)187-105(61-114(161)204)141(231)181-98(53-74(5)6)137(227)173-80(14)129(219)172-81(15)130(220)177-95(42-33-52-167-156(164)165)134(224)188-109(65-121(214)215)144(234)184-102(57-85-36-27-24-28-37-85)147(237)195-124(78(12)20-3)152(242)192-106(62-115(162)205)142(232)186-104(59-87-67-168-92-40-30-29-38-90(87)92)140(230)182-100(55-76(9)10)146(236)194-123(77(11)19-2)151(241)180-96(47-49-113(160)203)136(226)197-126(82(16)201)154(244)176-93(128(163)218)41-31-32-51-158/h23-30,34-38,40,43-46,67-68,73-83,91,93-112,123-127,168,199-202H,18-22,31-33,39,41-42,47-66,69-72,158-159H2,1-17H3,(H2,160,203)(H2,161,204)(H2,162,205)(H2,163,218)(H,166,171)(H,169,221)(H,170,222)(H,172,219)(H,173,227)(H,174,206)(H,175,207)(H,176,244)(H,177,220)(H,178,225)(H,179,233)(H,180,241)(H,181,231)(H,182,230)(H,183,223)(H,184,234)(H,185,239)(H,186,232)(H,187,235)(H,188,224)(H,189,228)(H,190,240)(H,191,243)(H,192,242)(H,193,229)(H,194,236)(H,195,237)(H,196,245)(H,197,226)(H,198,238)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,164,165,167)/t77-,78+,79+,80-,81-,82-,83+,91-,93-,94?,95-,96+,97+,98-,99-,100+,101+,102-,103?,104+,105-,106-,107+,108+,109-,110-,111+,112+,123+,124-,125-,126+,127-/m0/s1
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| InChIKey |
JJEJAWLMBHVANV-ZBTVVMBUSA-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: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor