General Information of the Compound
Compound ID
CP0374918
Compound Name
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(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]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C191H300N44O59
Molecular Weight
4156.75
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)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(N)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(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](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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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InChI
InChI=1S/C191H300N44O59/c1-18-109(10)158(185(285)210-112(13)163(263)219-138(91-118-94-203-123-53-40-39-52-121(118)123)175(275)221-134(87-106(4)5)176(276)231-156(107(6)7)183(283)218-125(54-41-44-74-192)166(266)204-96-146(245)211-124(57-47-77-202-190(196)197)165(265)206-98-155(259)260)233-177(277)136(88-115-48-33-31-34-49-115)222-172(272)131(68-73-153(255)256)216-169(269)126(55-42-45-75-193)213-162(262)111(12)208-161(261)110(11)209-168(268)129(64-69-143(195)242)215-170(270)127(56-43-46-76-199-148(247)102-293-84-83-292-81-79-201-149(248)103-294-85-82-291-80-78-200-144(243)70-65-132(188(288)289)212-145(244)58-37-29-27-25-23-21-19-20-22-24-26-28-30-38-59-150(249)250)214-171(271)130(67-72-152(253)254)217-173(273)133(86-105(2)3)220-174(274)135(90-117-60-62-120(241)63-61-117)223-180(280)140(99-236)226-182(282)142(101-238)227-184(284)157(108(8)9)232-179(279)139(93-154(257)258)224-181(281)141(100-237)228-187(287)160(114(15)240)234-178(278)137(89-116-50-35-32-36-51-116)225-186(286)159(113(14)239)230-147(246)97-205-167(267)128(66-71-151(251)252)229-189(290)191(16,17)235-164(264)122(194)92-119-95-198-104-207-119/h31-36,39-40,48-53,60-63,94-95,104-114,122,124-142,156-160,203,236-241H,18-30,37-38,41-47,54-59,64-93,96-103,192-194H2,1-17H3,(H2,195,242)(H,198,207)(H,199,247)(H,200,243)(H,201,248)(H,204,266)(H,205,267)(H,206,265)(H,208,261)(H,209,268)(H,210,285)(H,211,245)(H,212,244)(H,213,262)(H,214,271)(H,215,270)(H,216,269)(H,217,273)(H,218,283)(H,219,263)(H,220,274)(H,221,275)(H,222,272)(H,223,280)(H,224,281)(H,225,286)(H,226,282)(H,227,284)(H,228,287)(H,229,290)(H,230,246)(H,231,276)(H,232,279)(H,233,277)(H,234,278)(H,235,264)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,288,289)(H4,196,197,202)/t109-,110-,111-,112-,113+,114+,122-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,156-,157-,158-,159-,160-/m0/s1
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InChIKey
VNMDNXJEFAKJIJ-SQNWJCOFSA-N
Physicochemical Property
logP
-10.26453
Rotatable Bonds
153
Heavy Atom Count
294
Polar Areas
1636.32
Hydrogen Bond Donor Count
56
Hydrogen Bond Acceptor Count
57
Complexity
294

"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: 122189784
ChEMBL ID
CHEMBL3616767
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)  2
1
IC50 = 0.06 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 17.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS