General Information of the Compound
Compound ID
CP0425618
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
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Structure
Formula
C233H356N68O68
Molecular Weight
5197.819
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](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](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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InChI
InChI=1S/C233H356N68O68/c1-22-119(16)185(298-217(357)159(90-125-40-25-23-26-41-125)284-205(345)150(70-76-181(325)326)271-196(336)143(50-37-81-254-232(246)247)274-224(364)183(117(12)13)296-191(331)121(18)262-195(335)147(67-73-178(319)320)270-203(343)148(68-74-179(321)322)272-204(344)149(69-75-180(323)324)273-207(347)153(85-113(4)5)278-210(350)157(92-128-55-61-134(310)62-56-128)283-199(339)140(47-32-34-78-235)266-220(360)167(107-303)292-209(349)155(87-115(8)9)281-215(355)165(99-182(327)328)289-222(362)169(109-305)294-229(369)187(123(20)307)299-218(358)160(91-126-42-27-24-28-43-126)290-227(367)186(122(19)306)295-176(317)104-259-193(333)145(65-71-171(237)312)268-219(359)166(106-302)291-192(332)137(236)95-131-101-250-110-260-131)226(366)263-120(17)190(330)277-161(94-130-100-256-138-45-30-29-44-136(130)138)212(352)280-152(84-112(2)3)206(346)265-139(46-31-33-77-234)200(340)287-163(97-173(239)314)194(334)258-103-175(316)257-105-177(318)301-83-39-52-170(301)223(363)293-168(108-304)221(361)267-142(49-36-80-253-231(244)245)201(341)286-162(96-132-102-251-111-261-132)213(353)285-158(93-129-57-63-135(311)64-58-129)211(351)279-154(86-114(6)7)208(348)288-164(98-174(240)315)214(354)282-156(88-116(10)11)216(356)297-184(118(14)15)225(365)300-188(124(21)308)228(368)275-144(51-38-82-255-233(248)249)197(337)269-146(66-72-172(238)313)202(342)264-141(48-35-79-252-230(242)243)198(338)276-151(189(241)329)89-127-53-59-133(309)60-54-127/h23-30,40-45,53-64,100-102,110-124,137,139-170,183-188,256,302-311H,22,31-39,46-52,65-99,103-109,234-236H2,1-21H3,(H2,237,312)(H2,238,313)(H2,239,314)(H2,240,315)(H2,241,329)(H,250,260)(H,251,261)(H,257,316)(H,258,334)(H,259,333)(H,262,335)(H,263,366)(H,264,342)(H,265,346)(H,266,360)(H,267,361)(H,268,359)(H,269,337)(H,270,343)(H,271,336)(H,272,344)(H,273,347)(H,274,364)(H,275,368)(H,276,338)(H,277,330)(H,278,350)(H,279,351)(H,280,352)(H,281,355)(H,282,354)(H,283,339)(H,284,345)(H,285,353)(H,286,341)(H,287,340)(H,288,348)(H,289,362)(H,290,367)(H,291,332)(H,292,349)(H,293,363)(H,294,369)(H,295,317)(H,296,331)(H,297,356)(H,298,357)(H,299,358)(H,300,365)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H4,242,243,252)(H4,244,245,253)(H4,246,247,254)(H4,248,249,255)/t119-,120-,121-,122+,123+,124+,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-,165-,166+,167-,168-,169-,170-,183-,184-,185-,186-,187-,188-/m0/s1
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InChIKey
MREMAWQXBDPMKX-HVTMSEKVSA-N
Physicochemical Property
logP
-22.70152
Rotatable Bonds
171
Heavy Atom Count
369
Polar Areas
2245.57
Hydrogen Bond Donor Count
80
Hydrogen Bond Acceptor Count
72
Complexity
369

"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: 162651924
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: PT01725, Glucagon 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 > 3000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
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 = 0.33 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 113 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06275, 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 = 0.48 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02259, Neuropeptide Y receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 27 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01611, Neuropeptide Y receptor type 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS