General Information of the Compound
Compound ID
CP0700891
Compound Name
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,66S)-3-((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)-51-(2-amino-2-oxoethyl)-66-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-9-benzyl-6-sec-butyl-15-((S)-9-carboxy-30-(2,5-dimethylphenoxy)-27,27-dimethyl-6,11,23,26-tetraoxo-25-oxa-5,10,22-triazatriacontyl)-12,24,27,30,39-pentakis(2-carboxyethyl)-48-(carboxymethyl)-36,57-bis(4-hydroxybenzyl)-42,54,60-tris((R)-1-hydroxyethyl)-33-isobutyl-45-isopropyl-18,21-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazaoctahexacontane-1,68-dicarboxylic acid
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Structure
Formula
C256H401N59O78
Molecular Weight
5553.359
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)CCCCCCCCCCNC(=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)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/C256H401N59O78/c1-21-141(10)209(245(379)292-160(62-35-44-102-257)217(351)272-130-197(329)280-174(69-41-50-108-263)251(385)313-112-54-71-188(313)242(376)306-187(134-318)241(375)304-185(132-316)219(353)274-128-195(327)276-146(15)250(384)315-114-56-73-190(315)252(386)314-113-55-72-189(314)243(377)305-186(133-317)240(374)287-165(66-39-48-106-261)225(359)285-163(64-37-46-104-259)223(357)283-162(63-36-45-103-258)222(356)284-164(65-38-47-105-260)224(358)286-166(67-40-49-107-262)226(360)295-175(253(387)388)70-42-51-109-264)309-236(370)178(117-138(5)6)297-234(368)182(122-153-126-270-159-61-34-33-60-157(153)159)300-231(365)172(91-99-205(342)343)293-246(380)210(142(11)22-2)310-237(371)180(119-150-58-30-29-31-59-150)299-229(363)171(90-98-204(340)341)289-221(355)161(68-43-53-111-268-193(325)93-85-176(254(389)390)281-194(326)74-32-27-25-23-24-26-28-52-110-269-199(331)135-393-255(391)256(19,20)101-57-115-392-191-118-140(9)75-76-143(191)12)282-215(349)145(14)277-214(348)144(13)278-220(354)168(87-95-201(334)335)288-227(361)169(88-96-202(336)337)290-228(362)170(89-97-203(338)339)291-232(366)177(116-137(3)4)296-233(367)179(120-151-77-81-155(322)82-78-151)298-230(364)173(92-100-206(344)345)294-248(382)213(149(18)321)312-244(378)208(139(7)8)308-239(373)184(125-207(346)347)301-235(369)183(124-192(266)324)303-249(383)212(148(17)320)311-238(372)181(121-152-79-83-156(323)84-80-152)302-247(381)211(147(16)319)307-198(330)131-273-218(352)167(86-94-200(332)333)279-196(328)129-271-216(350)158(265)123-154-127-267-136-275-154/h29-31,33-34,58-61,75-84,118,126-127,136-139,141-142,144-149,158,160-190,208-213,270,316-323H,21-28,32,35-57,62-74,85-117,119-125,128-135,257-265H2,1-20H3,(H2,266,324)(H,267,275)(H,268,325)(H,269,331)(H,271,350)(H,272,351)(H,273,352)(H,274,353)(H,276,327)(H,277,348)(H,278,354)(H,279,328)(H,280,329)(H,281,326)(H,282,349)(H,283,357)(H,284,356)(H,285,359)(H,286,358)(H,287,374)(H,288,361)(H,289,355)(H,290,362)(H,291,366)(H,292,379)(H,293,380)(H,294,382)(H,295,360)(H,296,367)(H,297,368)(H,298,364)(H,299,363)(H,300,365)(H,301,369)(H,302,381)(H,303,383)(H,304,375)(H,305,377)(H,306,376)(H,307,330)(H,308,373)(H,309,370)(H,310,371)(H,311,372)(H,312,378)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,387,388)(H,389,390)/t141-,142-,144-,145-,146-,147+,148+,149+,158-,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-,185-,186-,187-,188-,189-,190-,208-,209-,210-,211-,212-,213-/m0/s1
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InChIKey
NREJTPMNJCLNDG-XUGVVBTRSA-N
Physicochemical Property
logP
-14.11826
Rotatable Bonds
195
Heavy Atom Count
393
Polar Areas
2204.34
Hydrogen Bond Donor Count
73
Hydrogen Bond Acceptor Count
78
Complexity
393

"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: 162671718
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 = 0.11 nM
 Bioactivity Info 
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   LO
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