General Information of the Compound
Compound ID
CP0891098
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-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)-70-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-10-benzyl-7-sec-butyl-16-(4-((S)-4-carboxy-4-(12-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)dodecanamido)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
C226H334N48O74
Molecular Weight
4907.42
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)CCCCCCCCCCCNC(=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)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
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InChI
InChI=1S/C226H334N48O74/c1-20-118(10)183(215(333)251-139(50-35-38-86-227)193(311)236-107-171(289)244-148(52-36-39-87-228)221(339)271-90-42-53-161(271)212(330)263-159(110-276)211(329)262-158(109-275)195(313)238-105-169(287)240-123(15)220(338)273-92-44-55-163(273)223(341)274-93-45-56-164(274)222(340)272-91-43-54-162(272)213(331)264-160(111-277)225(344)345)267-207(325)151(95-115(5)6)255-205(323)155(99-130-103-234-138-49-34-33-48-134(130)138)258-202(320)146(75-84-178(301)302)252-216(334)184(119(11)21-2)268-208(326)153(96-127-46-30-29-31-47-127)257-200(318)145(74-83-177(299)300)248-197(315)140(51-37-41-89-233-167(285)78-69-149(224(342)343)245-168(286)57-32-27-25-23-22-24-26-28-40-88-232-166(284)77-59-117(9)58-68-135-188(307)181-136(112-348-226(181)346)120(12)189(135)347-19)246-191(309)122(14)241-190(308)121(13)242-196(314)142(71-80-174(293)294)247-198(316)143(72-81-175(295)296)249-199(317)144(73-82-176(297)298)250-203(321)150(94-114(3)4)254-204(322)152(97-128-60-64-132(281)65-61-128)256-201(319)147(76-85-179(303)304)253-218(336)187(126(18)280)270-214(332)182(116(7)8)266-210(328)157(102-180(305)306)259-206(324)156(101-165(230)283)261-219(337)186(125(17)279)269-209(327)154(98-129-62-66-133(282)67-63-129)260-217(335)185(124(16)278)265-172(290)108-237-194(312)141(70-79-173(291)292)243-170(288)106-235-192(310)137(229)100-131-104-231-113-239-131/h29-31,33-34,46-49,58,60-67,103-104,113-116,118-119,121-126,137,139-164,182-187,234,275-282,307H,20-28,32,35-45,50-57,59,68-102,105-112,227-229H2,1-19H3,(H2,230,283)(H,231,239)(H,232,284)(H,233,285)(H,235,310)(H,236,311)(H,237,312)(H,238,313)(H,240,287)(H,241,308)(H,242,314)(H,243,288)(H,244,289)(H,245,286)(H,246,309)(H,247,316)(H,248,315)(H,249,317)(H,250,321)(H,251,333)(H,252,334)(H,253,336)(H,254,322)(H,255,323)(H,256,319)(H,257,318)(H,258,320)(H,259,324)(H,260,335)(H,261,337)(H,262,329)(H,263,330)(H,264,331)(H,265,290)(H,266,328)(H,267,325)(H,268,326)(H,269,327)(H,270,332)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,342,343)(H,344,345)/b117-58+/t118-,119-,121-,122-,123-,124+,125+,126+,137-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,182-,183-,184-,185-,186-,187-/m0/s1
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InChIKey
RIZIDLIMUHSQES-ZQDBKDTMSA-N
Physicochemical Property
logP
-11.80318
Rotatable Bonds
159
Heavy Atom Count
348
Polar Areas
1914.16
Hydrogen Bond Donor Count
62
Hydrogen Bond Acceptor Count
68
Complexity
348

"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: 145989854
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 5.2 nM
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