General Information of the Compound
Compound ID
CP0456702
Compound Name
18-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-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]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C192H299N47O61
Molecular Weight
4241.772
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(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(=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](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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InChI
InChI=1S/C192H299N47O61/c1-18-107(10)158(184(289)214-110(13)163(268)223-136(88-116-91-206-121-50-40-39-49-119(116)121)174(279)225-132(84-104(4)5)175(280)235-156(105(6)7)182(287)222-123(53-44-74-205-191(198)199)166(271)208-94-146(251)215-122(52-43-73-204-190(196)197)165(270)207-93-142(195)247)237-176(281)134(85-113-45-33-31-34-46-113)226-171(276)128(65-71-154(262)263)221-170(275)124(51-41-42-72-201-149(254)100-299-81-80-298-78-76-203-150(255)101-300-82-79-297-77-75-202-143(248)67-61-129(187(292)293)218-145(250)68-62-130(188(294)295)217-144(249)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-151(256)257)219-162(267)109(12)212-161(266)108(11)213-169(274)127(60-66-141(194)246)216-147(252)95-209-167(272)125(63-69-152(258)259)220-172(277)131(83-103(2)3)224-173(278)133(87-115-56-58-118(245)59-57-115)227-179(284)138(97-240)230-181(286)140(99-242)231-183(288)157(106(8)9)236-178(283)137(90-155(264)265)228-180(285)139(98-241)232-186(291)160(112(15)244)238-177(282)135(86-114-47-35-32-36-48-114)229-185(290)159(111(14)243)234-148(253)96-210-168(273)126(64-70-153(260)261)233-189(296)192(16,17)239-164(269)120(193)89-117-92-200-102-211-117/h31-36,39-40,45-50,56-59,91-92,102-112,120,122-140,156-160,206,240-245H,18-30,37-38,41-44,51-55,60-90,93-101,193H2,1-17H3,(H2,194,246)(H2,195,247)(H,200,211)(H,201,254)(H,202,248)(H,203,255)(H,207,270)(H,208,271)(H,209,272)(H,210,273)(H,212,266)(H,213,274)(H,214,289)(H,215,251)(H,216,252)(H,217,249)(H,218,250)(H,219,267)(H,220,277)(H,221,275)(H,222,287)(H,223,268)(H,224,278)(H,225,279)(H,226,276)(H,227,284)(H,228,285)(H,229,290)(H,230,286)(H,231,288)(H,232,291)(H,233,296)(H,234,253)(H,235,280)(H,236,283)(H,237,281)(H,238,282)(H,239,269)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,292,293)(H,294,295)(H4,196,197,204)(H4,198,199,205)/t107-,108-,109-,110-,111+,112+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,156-,157-,158-,159-,160-/m0/s1
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InChIKey
FZZCUIURNMXDKO-ZARXKSTESA-N
Physicochemical Property
logP
-12.87756
Rotatable Bonds
154
Heavy Atom Count
300
Polar Areas
1718.37
Hydrogen Bond Donor Count
59
Hydrogen Bond Acceptor Count
58
Complexity
300

"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: 122189772
ChEMBL ID
CHEMBL3616756
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
CL000051 BHK-21
 Cell Line Info 
Mesocricetus auratus (Golden hamster)  3
1
EC50 = 0.0278 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.25 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 19.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS