General Information of the Compound
Compound ID
CP0803442
Compound Name
(4S,7S,10S,13S,16S,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-carboxy-2-hydroxyethylcarbamoyl)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-((S)-9-carboxy-25-(2,5-dimethylphenoxy)-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
C220H326N48O73
Molecular Weight
4811.291
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)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(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/C220H326N48O73/c1-21-115(10)178(208(326)245-134(46-30-33-81-221)186(304)230-104-166(282)238-143(48-31-34-82-222)214(332)265-85-37-49-156(265)205(323)257-154(107-270)204(322)256-153(106-269)188(306)232-102-164(280)234-120(15)213(331)267-87-39-51-158(267)216(334)268-88-40-52-159(268)215(333)266-86-38-50-157(266)206(324)258-155(108-271)218(337)338)261-200(318)146(91-112(5)6)249-198(316)150(96-127-100-228-133-45-29-28-44-131(127)133)252-195(313)141(70-78-174(295)296)246-209(327)179(116(11)22-2)262-201(319)148(93-124-42-25-23-26-43-124)251-193(311)140(69-77-173(293)294)242-190(308)135(47-32-36-84-226-162(278)72-64-144(217(335)336)239-163(279)53-27-24-35-83-227-168(284)109-341-219(339)220(19,20)80-41-89-340-160-92-114(9)54-55-117(160)12)240-184(302)119(14)235-183(301)118(13)236-189(307)137(66-74-170(287)288)241-191(309)138(67-75-171(289)290)243-192(310)139(68-76-172(291)292)244-196(314)145(90-111(3)4)248-197(315)147(94-125-56-60-129(275)61-57-125)250-194(312)142(71-79-175(297)298)247-211(329)182(123(18)274)264-207(325)177(113(7)8)260-203(321)152(99-176(299)300)253-199(317)151(98-161(224)277)255-212(330)181(122(17)273)263-202(320)149(95-126-58-62-130(276)63-59-126)254-210(328)180(121(16)272)259-167(283)105-231-187(305)136(65-73-169(285)286)237-165(281)103-229-185(303)132(223)97-128-101-225-110-233-128/h23,25-26,28-29,42-45,54-63,92,100-101,110-113,115-116,118-123,132,134-159,177-182,228,269-276H,21-22,24,27,30-41,46-53,64-91,93-99,102-109,221-223H2,1-20H3,(H2,224,277)(H,225,233)(H,226,278)(H,227,284)(H,229,303)(H,230,304)(H,231,305)(H,232,306)(H,234,280)(H,235,301)(H,236,307)(H,237,281)(H,238,282)(H,239,279)(H,240,302)(H,241,309)(H,242,308)(H,243,310)(H,244,314)(H,245,326)(H,246,327)(H,247,329)(H,248,315)(H,249,316)(H,250,312)(H,251,311)(H,252,313)(H,253,317)(H,254,328)(H,255,330)(H,256,322)(H,257,323)(H,258,324)(H,259,283)(H,260,321)(H,261,318)(H,262,319)(H,263,320)(H,264,325)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,335,336)(H,337,338)/t115-,116-,118-,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-,177-,178-,179-,180-,181-,182-/m0/s1
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InChIKey
NSRUZPQBQJOKTO-PMFODGSZSA-N
Physicochemical Property
logP
-13.76056
Rotatable Bonds
155
Heavy Atom Count
341
Polar Areas
1893.93
Hydrogen Bond Donor Count
61
Hydrogen Bond Acceptor Count
67
Complexity
341

"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: 162674656
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 = 0.083 nM
 Bioactivity Info 
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   LI
   LO
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