General Information of the Compound
Compound ID
CP0928210
Compound Name
(3S,6S,9S,12S,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-((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)-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
C268H414N60O82
Molecular Weight
5788.598
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(CCCCNC(=O)CC[C@H](NC(=O)C(CCCCNC(=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)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/C268H414N60O82/c1-25-147(11)218(255(393)304-167(61-32-42-104-269)226(364)284-134-205(341)293-182(69-38-48-110-275)261(399)326-114-52-71-196(326)252(390)319-195(138-331)251(389)317-193(136-329)228(366)286-132-203(339)288-153(17)260(398)328-116-54-73-198(328)262(400)327-115-53-72-197(327)253(391)318-194(137-330)250(388)299-173(65-36-46-108-273)235(373)297-171(63-34-44-106-271)233(371)295-170(62-33-43-105-270)232(370)296-172(64-35-45-107-272)234(372)298-174(66-37-47-109-274)236(374)307-183(263(401)402)70-39-49-111-276)322-246(384)186(120-143(5)6)310-244(382)190(126-160-130-282-166-60-31-30-59-164(160)166)313-241(379)180(92-100-214(355)356)305-256(394)219(148(12)26-2)323-247(385)188(123-157-57-28-27-29-58-157)312-239(377)179(91-99-213(353)354)301-231(369)169(68-41-50-112-280-202(338)94-86-184(264(403)404)308-230(368)168(292-208(344)140-410-266(406)268(23,24)103-56-118-408-200-122-146(10)75-77-150(200)14)67-40-51-113-281-207(343)139-409-265(405)267(21,22)102-55-117-407-199-121-145(9)74-76-149(199)13)294-224(362)152(16)289-223(361)151(15)290-229(367)176(88-96-210(347)348)300-237(375)177(89-97-211(349)350)302-238(376)178(90-98-212(351)352)303-242(380)185(119-142(3)4)309-243(381)187(124-158-78-82-162(335)83-79-158)311-240(378)181(93-101-215(357)358)306-258(396)222(156(20)334)325-254(392)217(144(7)8)321-249(387)192(129-216(359)360)314-245(383)191(128-201(278)337)316-259(397)221(155(19)333)324-248(386)189(125-159-80-84-163(336)85-81-159)315-257(395)220(154(18)332)320-206(342)135-285-227(365)175(87-95-209(345)346)291-204(340)133-283-225(363)165(277)127-161-131-279-141-287-161/h27-31,57-60,74-85,121-122,130-131,141-144,147-148,151-156,165,167-198,217-222,282,329-336H,25-26,32-56,61-73,86-120,123-129,132-140,269-277H2,1-24H3,(H2,278,337)(H,279,287)(H,280,338)(H,281,343)(H,283,363)(H,284,364)(H,285,365)(H,286,366)(H,288,339)(H,289,361)(H,290,367)(H,291,340)(H,292,344)(H,293,341)(H,294,362)(H,295,371)(H,296,370)(H,297,373)(H,298,372)(H,299,388)(H,300,375)(H,301,369)(H,302,376)(H,303,380)(H,304,393)(H,305,394)(H,306,396)(H,307,374)(H,308,368)(H,309,381)(H,310,382)(H,311,378)(H,312,377)(H,313,379)(H,314,383)(H,315,395)(H,316,397)(H,317,389)(H,318,391)(H,319,390)(H,320,342)(H,321,387)(H,322,384)(H,323,385)(H,324,386)(H,325,392)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,401,402)(H,403,404)/t147-,148-,151-,152-,153-,154+,155+,156+,165-,167-,168?,169?,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,217-,218-,219-,220-,221-,222-/m0/s1
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InChIKey
HKXIPSMXGNJKLP-UXCTVBQNSA-N
Physicochemical Property
logP
-13.92862
Rotatable Bonds
199
Heavy Atom Count
410
Polar Areas
2268.97
Hydrogen Bond Donor Count
74
Hydrogen Bond Acceptor Count
82
Complexity
410

"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: 162676405
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 = 0.091 nM
 Bioactivity Info 
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   LO
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