General Information of the Compound
Compound ID
CP0900163
Compound Name
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,86S,92S)-26-((1H-indol-3-yl)methyl)-29-(2-amino-2-oxoethyl)-92-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-17-(3-amino-3-oxopropyl)-11,50-bis(4-aminobutyl)-35,83-dibenzyl-8,20,32,62-tetra-sec-butyl-74-(2-carboxyethyl)-38,56-bis(carboxymethyl)-41-(3-guanidinopropyl)-5,14,65-tris((R)-1-hydroxyethyl)-77,80,86-tris(hydroxymethyl)-23,59,71-triisobutyl-44,47,68-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90-triacontaazatrinonacontane-1,2,93-tricarboxylic acid
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Structure
Formula
C161H251N43O52
Molecular Weight
3621.028
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)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@@H](C)O)[C@@H](C)CC)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(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
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InChI
InChI=1S/C161H251N43O52/c1-21-78(11)124(153(248)185-98(47-49-114(165)211)141(236)203-128(85(18)208)157(252)184-96(45-34-36-52-163)140(235)198-127(81(14)24-4)156(251)204-129(86(19)209)158(253)195-110(160(255)256)65-123(224)225)199-148(243)102(56-77(9)10)187-145(240)105(59-90-66-171-94-43-32-31-42-92(90)94)190-146(241)106(61-115(166)212)194-154(249)125(79(12)22-2)200-149(244)104(58-89-40-29-26-30-41-89)188-147(242)109(64-122(222)223)192-138(233)97(46-37-53-170-161(167)168)182-132(227)83(16)176-131(226)82(15)177-137(232)95(44-33-35-51-162)179-116(213)69-174-136(231)108(63-121(220)221)191-143(238)101(55-76(7)8)193-155(250)126(80(13)23-3)201-159(254)130(87(20)210)202-133(228)84(17)178-142(237)100(54-75(5)6)186-139(234)99(48-50-119(216)217)183-151(246)112(72-206)197-152(247)113(73-207)196-144(239)103(57-88-38-27-25-28-39-88)189-150(245)111(71-205)181-118(215)70-173-135(230)107(62-120(218)219)180-117(214)68-172-134(229)93(164)60-91-67-169-74-175-91/h25-32,38-43,66-67,74-87,93,95-113,124-130,171,205-210H,21-24,33-37,44-65,68-73,162-164H2,1-20H3,(H2,165,211)(H2,166,212)(H,169,175)(H,172,229)(H,173,230)(H,174,231)(H,176,226)(H,177,232)(H,178,237)(H,179,213)(H,180,214)(H,181,215)(H,182,227)(H,183,246)(H,184,252)(H,185,248)(H,186,234)(H,187,240)(H,188,242)(H,189,245)(H,190,241)(H,191,238)(H,192,233)(H,193,250)(H,194,249)(H,195,253)(H,196,239)(H,197,247)(H,198,235)(H,199,243)(H,200,244)(H,201,254)(H,202,228)(H,203,236)(H,204,251)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,255,256)(H4,167,168,170)/t78-,79-,80-,81-,82-,83-,84-,85+,86+,87+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-,129-,130-/m0/s1
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InChIKey
DRRUMSQLSCDYHK-CHNPFWCNSA-N
Physicochemical Property
logP
-16.09123
Rotatable Bonds
121
Heavy Atom Count
256
Polar Areas
1546.99
Hydrogen Bond Donor Count
54
Hydrogen Bond Acceptor Count
51
Complexity
256

"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).

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PubChem ID
CID: 145990787
ChEMBL ID
CHEMBL4284169
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.78 nM
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Protein ID: PT05688, Glucagon-like peptide 2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.2 nM
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