General Information of the Compound
Compound ID
CP0946346
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-25-(2,5-dimethylphenoxy)-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-bis((R)-1-hydroxyethyl)-60-((S)-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
C237H349N49O76
Molecular Weight
5100.666
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)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
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InChI
InChI=1S/C237H349N49O76/c1-26-126(11)192(223(344)263-147(51-33-37-89-238)200(321)247-114-179(298)257-157(54-34-38-90-239)229(350)283-93-41-56-170(283)221(342)276-168(117-288)219(340)275-167(116-287)202(323)249-112-177(296)251-132(17)228(349)285-95-43-57-171(285)231(352)286-96-44-58-172(286)230(351)284-94-42-55-169(284)220(341)254-133(18)232(353)354)279-215(336)160(100-122(5)6)268-213(334)164(106-140-110-245-146-50-32-31-49-144(140)146)271-210(331)155(77-85-188(312)313)264-224(345)193(127(12)27-2)280-216(337)162(103-137-47-29-28-30-48-137)270-208(329)154(76-84-187(310)311)260-205(326)149(53-36-39-91-243-176(295)79-71-158(233(355)356)266-204(325)148(256-182(301)119-362-235(358)237(24,25)88-46-98-360-174-102-125(10)60-62-129(174)14)52-35-40-92-244-181(300)118-361-234(357)236(22,23)87-45-97-359-173-101-124(9)59-61-128(173)13)258-198(319)131(16)252-197(318)130(15)253-203(324)151(73-81-184(304)305)259-206(327)152(74-82-185(306)307)261-207(328)153(75-83-186(308)309)262-211(332)159(99-121(3)4)267-212(333)161(104-138-63-67-142(292)68-64-138)269-209(330)156(78-86-189(314)315)265-226(347)196(136(21)291)282-222(343)191(123(7)8)278-218(339)166(109-190(316)317)272-214(335)165(108-175(241)294)274-227(348)195(135(20)290)281-217(338)163(105-139-65-69-143(293)70-66-139)273-225(346)194(134(19)289)277-180(299)115-248-201(322)150(72-80-183(302)303)255-178(297)113-246-199(320)145(240)107-141-111-242-120-250-141/h28-32,47-50,59-70,101-102,110-111,120-123,126-127,130-136,145,147-172,191-196,245,287-293H,26-27,33-46,51-58,71-100,103-109,112-119,238-240H2,1-25H3,(H2,241,294)(H,242,250)(H,243,295)(H,244,300)(H,246,320)(H,247,321)(H,248,322)(H,249,323)(H,251,296)(H,252,318)(H,253,324)(H,254,341)(H,255,297)(H,256,301)(H,257,298)(H,258,319)(H,259,327)(H,260,326)(H,261,328)(H,262,332)(H,263,344)(H,264,345)(H,265,347)(H,266,325)(H,267,333)(H,268,334)(H,269,330)(H,270,329)(H,271,331)(H,272,335)(H,273,346)(H,274,348)(H,275,340)(H,276,342)(H,277,299)(H,278,339)(H,279,336)(H,280,337)(H,281,338)(H,282,343)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,353,354)(H,355,356)/t126-,127-,130-,131-,132-,133-,134+,135+,136+,145-,147-,148?,149?,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,191-,192-,193-,194-,195-,196-/m0/s1
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InChIKey
JWQFDWHRLRTPIK-GZJIIXBLSA-N
Physicochemical Property
logP
-10.59282
Rotatable Bonds
163
Heavy Atom Count
362
Polar Areas
1938.33
Hydrogen Bond Donor Count
61
Hydrogen Bond Acceptor Count
70
Complexity
362

"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: 162665199
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 
   TI
   LI
   LO
   TS