General Information of the Compound
Compound ID
CP0941331
Compound Name
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37S,40S,43R,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((2S,5S,8S,11S,14S,17S,20S)-24-amino-5,8,11,14,17-pentakis(4-aminobutyl)-20-carbamoyl-1-hydroxy-3,6,9,12,15,18-hexaoxo-4,7,10,13,16,19-hexaazatetracosan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(4-aminobutyl)-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-10-benzyl-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-55,61-bis((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-22,43-bis(mercaptomethyl)-19-methyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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Structure
Formula
C224H354N58O68S2
Molecular Weight
5011.768
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
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InChI
InChI=1S/C224H354N58O68S2/c1-17-118(9)179(216(343)258-135(50-25-34-84-226)186(313)239-107-168(292)245-149(57-32-41-91-233)221(348)280-92-42-58-163(280)213(340)270-160(111-285)210(337)268-158(109-283)188(315)241-106-167(291)243-121(12)220(347)282-94-44-60-165(282)222(349)281-93-43-59-164(281)214(341)269-159(110-284)209(336)252-141(56-31-40-90-232)194(321)251-140(55-30-39-89-231)193(320)250-139(54-29-38-88-230)192(319)249-138(53-28-37-87-229)191(318)248-137(52-27-36-86-228)189(316)246-134(183(236)310)49-24-33-83-225)276-205(332)151(96-116(5)6)261-203(330)155(100-127-104-238-133-48-23-22-47-131(127)133)264-199(326)148(75-82-176(306)307)259-217(344)180(119(10)18-2)277-206(333)153(97-124-45-20-19-21-46-124)263-197(324)145(72-79-173(300)301)253-190(317)136(51-26-35-85-227)247-184(311)120(11)244-211(338)161(112-351)271-200(327)147(74-81-175(304)305)255-195(322)143(70-77-171(296)297)254-196(323)144(71-78-172(298)299)256-201(328)150(95-115(3)4)260-202(329)152(98-125-61-65-129(288)66-62-125)262-198(325)146(73-80-174(302)303)257-212(339)162(113-352)272-215(342)178(117(7)8)275-208(335)157(103-177(308)309)265-204(331)156(102-166(235)290)267-219(346)182(123(14)287)278-207(334)154(99-126-63-67-130(289)68-64-126)266-218(345)181(122(13)286)274-169(293)108-240-187(314)142(69-76-170(294)295)273-223(350)224(15,16)279-185(312)132(234)101-128-105-237-114-242-128/h19-23,45-48,61-68,104-105,114-123,132,134-165,178-182,238,283-289,351-352H,17-18,24-44,49-60,69-103,106-113,225-234H2,1-16H3,(H2,235,290)(H2,236,310)(H,237,242)(H,239,313)(H,240,314)(H,241,315)(H,243,291)(H,244,338)(H,245,292)(H,246,316)(H,247,311)(H,248,318)(H,249,319)(H,250,320)(H,251,321)(H,252,336)(H,253,317)(H,254,323)(H,255,322)(H,256,328)(H,257,339)(H,258,343)(H,259,344)(H,260,329)(H,261,330)(H,262,325)(H,263,324)(H,264,326)(H,265,331)(H,266,345)(H,267,346)(H,268,337)(H,269,341)(H,270,340)(H,271,327)(H,272,342)(H,273,350)(H,274,293)(H,275,335)(H,276,332)(H,277,333)(H,278,334)(H,279,312)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)/t118-,119-,120-,121-,122+,123+,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,178-,179-,180-,181-,182-/m0/s1
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InChIKey
JRDRBAFQAUTJTB-ISXITCGMSA-N
Physicochemical Property
logP
-18.6597
Rotatable Bonds
171
Heavy Atom Count
352
Polar Areas
2055.79
Hydrogen Bond Donor Count
71
Hydrogen Bond Acceptor Count
73
Complexity
352

"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: 162656289
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS