General Information of the Compound
Compound ID
CP0960457
Compound Name
(4S,7S,10R,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((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-carbamoyl-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)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-7-sec-butyl-13,25,28,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-10,31-bis(mercaptomethyl)-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
C217H350N58O67S2
Molecular Weight
4907.66
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](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)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](CS)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)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[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(N)=O
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InChI
InChI=1S/C217H350N58O67S2/c1-19-112(9)171(208(334)250-130(47-24-33-79-219)180(306)232-101-161(286)239-143(54-31-40-86-226)214(340)273-87-41-55-156(273)205(331)262-153(105-278)202(328)260-151(103-276)182(308)234-100-160(285)236-116(13)213(339)275-89-43-57-158(275)215(341)274-88-42-56-157(274)206(332)261-152(104-277)201(327)246-136(53-30-39-85-225)189(315)245-135(52-29-38-84-224)188(314)244-134(51-28-37-83-223)187(313)243-133(50-27-36-82-222)186(312)242-132(49-26-35-81-221)184(310)240-129(176(229)302)46-23-32-78-218)268-198(324)145(91-110(5)6)254-196(322)148(94-122-98-231-128-45-22-21-44-126(122)128)256-192(318)141(70-76-167(296)297)251-209(335)172(113(10)20-2)269-204(330)155(107-344)263-193(319)140(69-75-166(294)295)248-185(311)131(48-25-34-80-220)241-178(304)115(12)237-177(303)114(11)238-183(309)138(67-73-164(290)291)247-190(316)139(68-74-165(292)293)249-203(329)154(106-343)264-194(320)144(90-109(3)4)253-195(321)146(92-120-58-62-124(282)63-59-120)255-191(317)142(71-77-168(298)299)252-211(337)175(119(16)281)271-207(333)170(111(7)8)267-200(326)150(97-169(300)301)257-197(323)149(96-159(228)284)259-212(338)174(118(15)280)270-199(325)147(93-121-60-64-125(283)65-61-121)258-210(336)173(117(14)279)266-162(287)102-233-181(307)137(66-72-163(288)289)265-216(342)217(17,18)272-179(305)127(227)95-123-99-230-108-235-123/h21-22,44-45,58-65,98-99,108-119,127,129-158,170-175,231,276-283,343-344H,19-20,23-43,46-57,66-97,100-107,218-227H2,1-18H3,(H2,228,284)(H2,229,302)(H,230,235)(H,232,306)(H,233,307)(H,234,308)(H,236,285)(H,237,303)(H,238,309)(H,239,286)(H,240,310)(H,241,304)(H,242,312)(H,243,313)(H,244,314)(H,245,315)(H,246,327)(H,247,316)(H,248,311)(H,249,329)(H,250,334)(H,251,335)(H,252,337)(H,253,321)(H,254,322)(H,255,317)(H,256,318)(H,257,323)(H,258,336)(H,259,338)(H,260,328)(H,261,332)(H,262,331)(H,263,319)(H,264,320)(H,265,342)(H,266,287)(H,267,326)(H,268,324)(H,269,330)(H,270,325)(H,271,333)(H,272,305)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)/t112-,113-,114-,115-,116-,117+,118+,119+,127-,129-,130-,131-,132-,133-,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-,170-,171-,172-,173-,174-,175-/m0/s1
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InChIKey
RIGTWHVTTMPRKK-MJGUZQCTSA-N
Physicochemical Property
logP
-20.3665
Rotatable Bonds
167
Heavy Atom Count
344
Polar Areas
2038.72
Hydrogen Bond Donor Count
71
Hydrogen Bond Acceptor Count
73
Complexity
344

"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: 162667036
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 = 0.17 nM
 Bioactivity Info 
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   LI
   LO
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