General Information of the Compound
Compound ID
CP0967464
Compound Name
(4S,7S,10S,13R,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11R,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)-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-11-(mercaptomethyl)-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)-10-benzyl-7-sec-butyl-25,28,31,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-13-(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
C220H347N57O67S2
Molecular Weight
4926.662
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](CS)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](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)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](CS)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/C220H347N57O67S2/c1-19-114(9)174(211(336)252-143(72-78-170(298)299)196(321)258-151(96-125-100-233-131-48-25-24-47-129(125)131)199(324)255-147(92-112(5)6)201(326)270-175(115(10)20-2)212(337)266-157(108-345)185(310)236-103-164(288)241-145(56-33-41-87-228)217(342)275-88-42-57-159(275)208(333)264-156(107-280)206(331)262-154(105-278)184(309)235-102-163(287)238-118(13)216(341)277-90-44-59-161(277)218(343)276-89-43-58-160(276)209(334)263-155(106-279)205(330)248-138(55-32-40-86-227)191(316)247-137(54-31-39-85-226)190(315)246-136(53-30-38-84-225)189(314)245-135(52-29-37-83-224)188(313)244-134(51-28-36-82-223)187(312)242-132(179(231)304)49-26-34-80-221)271-202(327)149(93-122-45-22-21-23-46-122)257-207(332)158(109-346)265-192(317)133(50-27-35-81-222)243-181(306)117(12)239-180(305)116(11)240-186(311)140(69-75-167(292)293)249-193(318)141(70-76-168(294)295)250-194(319)142(71-77-169(296)297)251-197(322)146(91-111(3)4)254-198(323)148(94-123-60-64-127(284)65-61-123)256-195(320)144(73-79-171(300)301)253-214(339)178(121(16)283)273-210(335)173(113(7)8)269-204(329)153(99-172(302)303)259-200(325)152(98-162(230)286)261-215(340)177(120(15)282)272-203(328)150(95-124-62-66-128(285)67-63-124)260-213(338)176(119(14)281)268-165(289)104-234-183(308)139(68-74-166(290)291)267-219(344)220(17,18)274-182(307)130(229)97-126-101-232-110-237-126/h21-25,45-48,60-67,100-101,110-121,130,132-161,173-178,233,278-285,345-346H,19-20,26-44,49-59,68-99,102-109,221-229H2,1-18H3,(H2,230,286)(H2,231,304)(H,232,237)(H,234,308)(H,235,309)(H,236,310)(H,238,287)(H,239,305)(H,240,311)(H,241,288)(H,242,312)(H,243,306)(H,244,313)(H,245,314)(H,246,315)(H,247,316)(H,248,330)(H,249,318)(H,250,319)(H,251,322)(H,252,336)(H,253,339)(H,254,323)(H,255,324)(H,256,320)(H,257,332)(H,258,321)(H,259,325)(H,260,338)(H,261,340)(H,262,331)(H,263,334)(H,264,333)(H,265,317)(H,266,337)(H,267,344)(H,268,289)(H,269,329)(H,270,326)(H,271,327)(H,272,328)(H,273,335)(H,274,307)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)/t114-,115-,116-,117-,118-,119+,120+,121+,130-,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-,159-,160-,161-,173-,174-,175-,176-,177-,178-/m0/s1
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InChIKey
HPOVPKGLXYYHAH-SKXNPELXSA-N
Physicochemical Property
logP
-19.2528
Rotatable Bonds
165
Heavy Atom Count
346
Polar Areas
2012.7
Hydrogen Bond Donor Count
70
Hydrogen Bond Acceptor Count
72
Complexity
346

"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: 162653538
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 = 0.036 nM
 Bioactivity Info 
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   LI
   LO
   TS