General Information of the Compound
Compound ID
CP0870225
Compound Name
(4S,7S,10S,13S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-carboxyethylcarbamoyl)pyrrolidine-1-carbonyl)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)-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-5-yl)propanamido)acetamido)-10-benzyl-7-sec-butyl-16-((9S)-9-carboxy-25-(2,5-dimethylphenoxy)-12-(2-(5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyloxy)acetamido)-22,22-dimethyl-6,11,18,21-tetraoxo-20-oxa-5,10,17-triazapentacosyl)-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19,22-dimethyl-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
C242H359N49O77
Molecular Weight
5186.8
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](CCCCNC(=O)CC[C@H](NC(=O)C(CCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)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](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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[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)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
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InChI
InChI=1S/C242H359N49O77/c1-25-131(11)197(228(350)267-151(56-38-41-93-243)205(327)252-118-184(304)261-161(58-39-42-94-244)234(356)288-97-45-59-174(288)225(347)280-172(121-293)224(346)279-171(120-292)207(329)254-116-182(302)256-137(17)233(355)290-99-47-61-176(290)236(358)291-100-48-62-177(291)235(357)289-98-46-60-175(289)226(348)281-173(122-294)238(361)362)284-220(342)164(104-127(5)6)272-218(340)168(110-144-114-250-150-54-37-36-53-148(144)150)275-215(337)159(81-89-193(318)319)268-229(351)198(132(12)26-2)285-221(343)166(107-141-51-33-32-34-52-141)274-213(335)158(80-88-192(316)317)264-210(332)153(57-40-44-96-248-181(301)83-75-162(237(359)360)270-209(331)152(260-187(307)124-368-240(364)242(23,24)92-50-102-366-179-106-130(10)64-66-134(179)14)55-35-30-28-27-29-31-43-95-249-186(306)123-367-239(363)241(21,22)91-49-101-365-178-105-129(9)63-65-133(178)13)262-203(325)136(16)257-202(324)135(15)258-208(330)155(77-85-189(310)311)263-211(333)156(78-86-190(312)313)265-212(334)157(79-87-191(314)315)266-216(338)163(103-126(3)4)271-217(339)165(108-142-67-71-146(298)72-68-142)273-214(336)160(82-90-194(320)321)269-231(353)201(140(20)297)287-227(349)196(128(7)8)283-223(345)170(113-195(322)323)276-219(341)169(112-180(246)300)278-232(354)200(139(19)296)286-222(344)167(109-143-69-73-147(299)74-70-143)277-230(352)199(138(18)295)282-185(305)119-253-206(328)154(76-84-188(308)309)259-183(303)117-251-204(326)149(245)111-145-115-247-125-255-145/h32-34,36-37,51-54,63-74,105-106,114-115,125-128,131-132,135-140,149,151-177,196-201,250,292-299H,25-31,35,38-50,55-62,75-104,107-113,116-124,243-245H2,1-24H3,(H2,246,300)(H,247,255)(H,248,301)(H,249,306)(H,251,326)(H,252,327)(H,253,328)(H,254,329)(H,256,302)(H,257,324)(H,258,330)(H,259,303)(H,260,307)(H,261,304)(H,262,325)(H,263,333)(H,264,332)(H,265,334)(H,266,338)(H,267,350)(H,268,351)(H,269,353)(H,270,331)(H,271,339)(H,272,340)(H,273,336)(H,274,335)(H,275,337)(H,276,341)(H,277,352)(H,278,354)(H,279,346)(H,280,347)(H,281,348)(H,282,305)(H,283,345)(H,284,342)(H,285,343)(H,286,344)(H,287,349)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,359,360)(H,361,362)/t131-,132-,135-,136-,137-,138+,139+,140+,149-,151-,152?,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,196-,197-,198-,199-,200-,201-/m0/s1
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InChIKey
GQBILNROHLXYEW-GTPJNBDFSA-N
Physicochemical Property
logP
-9.66992
Rotatable Bonds
169
Heavy Atom Count
368
Polar Areas
1958.56
Hydrogen Bond Donor Count
62
Hydrogen Bond Acceptor Count
71
Complexity
368

"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: 162663155
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 = 0.17 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS