General Information of the Compound
Compound ID
CP0965123
Compound Name
(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,70S)-64-((1H-imidazol-5-yl)methyl)-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-carboxy-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)-70-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-10-benzyl-7-sec-butyl-16-(4-((S)-4-carboxy-4-(6-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)hexanamido)butanamido)butyl)-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-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosaazatriheptacontane-1,73-dioic acid
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Structure
Formula
C251H387N59O79
Molecular Weight
5495.191
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)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)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)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(=O)O
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InChI
InChI=1S/C251H387N59O79/c1-20-133(10)203(241(375)287-154(55-29-38-96-252)213(347)267-122-191(325)275-168(62-35-44-102-258)247(381)308-106-48-64-182(308)238(372)301-181(126-313)237(371)299-179(124-311)215(349)269-120-189(323)271-138(15)246(380)310-108-50-66-184(310)248(382)309-107-49-65-183(309)239(373)300-180(125-312)236(370)282-159(59-33-42-100-256)221(355)280-157(57-31-40-98-254)219(353)278-156(56-30-39-97-253)218(352)279-158(58-32-41-99-255)220(354)281-160(60-34-43-101-257)222(356)290-169(249(383)384)63-36-45-103-259)304-232(366)172(110-130(5)6)292-230(364)176(114-145-118-265-153-54-28-27-53-149(145)153)295-227(361)166(85-94-198(337)338)288-242(376)204(134(11)21-2)305-233(367)174(111-142-51-24-22-25-52-142)294-225(359)165(84-93-197(335)336)284-217(351)155(61-37-47-105-264-187(321)88-79-170(250(385)386)276-188(322)67-26-23-46-104-263-186(320)87-69-132(9)68-78-150-208(343)201-151(127-389-251(201)387)135(12)209(150)388-19)277-211(345)137(14)272-210(344)136(13)273-216(350)162(81-90-194(329)330)283-223(357)163(82-91-195(331)332)285-224(358)164(83-92-196(333)334)286-228(362)171(109-129(3)4)291-229(363)173(112-143-70-74-147(317)75-71-143)293-226(360)167(86-95-199(339)340)289-244(378)207(141(18)316)307-240(374)202(131(7)8)303-235(369)178(117-200(341)342)296-231(365)177(116-185(261)319)298-245(379)206(140(17)315)306-234(368)175(113-144-72-76-148(318)77-73-144)297-243(377)205(139(16)314)302-192(326)123-268-214(348)161(80-89-193(327)328)274-190(324)121-266-212(346)152(260)115-146-119-262-128-270-146/h22,24-25,27-28,51-54,68,70-77,118-119,128-131,133-134,136-141,152,154-184,202-207,265,311-318,343H,20-21,23,26,29-50,55-67,69,78-117,120-127,252-260H2,1-19H3,(H2,261,319)(H,262,270)(H,263,320)(H,264,321)(H,266,346)(H,267,347)(H,268,348)(H,269,349)(H,271,323)(H,272,344)(H,273,350)(H,274,324)(H,275,325)(H,276,322)(H,277,345)(H,278,353)(H,279,352)(H,280,355)(H,281,354)(H,282,370)(H,283,357)(H,284,351)(H,285,358)(H,286,362)(H,287,375)(H,288,376)(H,289,378)(H,290,356)(H,291,363)(H,292,364)(H,293,360)(H,294,359)(H,295,361)(H,296,365)(H,297,377)(H,298,379)(H,299,371)(H,300,373)(H,301,372)(H,302,326)(H,303,369)(H,304,366)(H,305,367)(H,306,368)(H,307,374)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,383,384)(H,385,386)/b132-68+/t133-,134-,136-,137-,138-,139+,140+,141+,152-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,202-,203-,204-,205-,206-,207-/m0/s1
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InChIKey
PGGCIPJGXPZYMB-FKLARWTJSA-N
Physicochemical Property
logP
-16.45198
Rotatable Bonds
188
Heavy Atom Count
389
Polar Areas
2224.57
Hydrogen Bond Donor Count
74
Hydrogen Bond Acceptor Count
79
Complexity
389

"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: 145979952
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 = 2.8 nM
 Bioactivity Info 
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   LO
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