General Information of the Compound
Compound ID
CP0374920
Compound Name
18-[[(1R)-4-[2-[2-[2-[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)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C193H302N46O62
Molecular Weight
4258.799
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)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(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(O)=O
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InChI
InChI=1S/C193H302N46O62/c1-18-110(10)160(186(290)215-113(13)165(269)223-138(90-119-93-207-124-50-40-39-49-122(119)124)176(280)225-134(86-107(4)5)177(281)235-158(108(6)7)184(288)222-126(53-44-72-206-192(198)199)168(272)208-95-146(249)216-125(52-43-71-205-191(196)197)167(271)211-98-157(265)266)237-178(282)136(87-116-45-33-31-34-46-116)226-173(277)131(64-69-155(261)262)221-172(276)127(51-41-42-70-201-149(252)102-299-82-80-297-77-74-203-151(254)104-301-84-81-298-78-75-204-150(253)103-300-83-79-296-76-73-202-144(247)66-61-132(189(293)294)218-145(248)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-152(255)256)219-164(268)112(12)213-163(267)111(11)214-171(275)130(60-65-143(195)246)217-147(250)96-209-169(273)128(62-67-153(257)258)220-174(278)133(85-106(2)3)224-175(279)135(89-118-56-58-121(245)59-57-118)227-181(285)140(99-240)230-183(287)142(101-242)231-185(289)159(109(8)9)236-180(284)139(92-156(263)264)228-182(286)141(100-241)232-188(292)162(115(15)244)238-179(283)137(88-117-47-35-32-36-48-117)229-187(291)161(114(14)243)234-148(251)97-210-170(274)129(63-68-154(259)260)233-190(295)193(16,17)239-166(270)123(194)91-120-94-200-105-212-120/h31-36,39-40,45-50,56-59,93-94,105-115,123,125-142,158-162,207,240-245H,18-30,37-38,41-44,51-55,60-92,95-104,194H2,1-17H3,(H2,195,246)(H,200,212)(H,201,252)(H,202,247)(H,203,254)(H,204,253)(H,208,272)(H,209,273)(H,210,274)(H,211,271)(H,213,267)(H,214,275)(H,215,290)(H,216,249)(H,217,250)(H,218,248)(H,219,268)(H,220,278)(H,221,276)(H,222,288)(H,223,269)(H,224,279)(H,225,280)(H,226,277)(H,227,285)(H,228,286)(H,229,291)(H,230,287)(H,231,289)(H,232,292)(H,233,295)(H,234,251)(H,235,281)(H,236,284)(H,237,282)(H,238,283)(H,239,270)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,293,294)(H4,196,197,205)(H4,198,199,206)/t110-,111-,112-,113-,114+,115+,123-,125-,126-,127-,128-,129-,130-,131-,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,158-,159-,160-,161-,162-/m0/s1
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InChIKey
YTCWGCQVSBOCNO-IUCFLACQSA-N
Physicochemical Property
logP
-12.47846
Rotatable Bonds
157
Heavy Atom Count
301
Polar Areas
1693.74
Hydrogen Bond Donor Count
58
Hydrogen Bond Acceptor Count
59
Complexity
301

"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: 122189770
ChEMBL ID
CHEMBL3616754
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 = 0.0277 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.71 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 6.17 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS