General Information of the Compound
Compound ID
CP0374904
Compound Name
18-[[(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]-18-oxooctadecanoic acid
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Structure
Formula
C187H292N46O58
Molecular Weight
4112.657
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)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(N)=O
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InChI
InChI=1S/C187H292N46O58/c1-18-105(10)154(180(282)209-108(13)159(261)217-133(86-114-89-201-119-50-40-39-49-117(114)119)170(272)219-129(82-102(4)5)171(273)229-152(103(6)7)178(280)216-121(53-44-72-200-186(193)194)162(264)203-92-142(244)210-120(52-43-71-199-185(191)192)161(263)202-91-139(190)241)231-172(274)131(83-111-45-33-31-34-46-111)220-167(269)126(64-69-150(255)256)215-166(268)122(51-41-42-70-196-145(247)98-290-79-78-289-76-74-198-146(248)99-291-80-77-288-75-73-197-140(242)66-61-127(183(285)286)212-141(243)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-147(249)250)213-158(260)107(12)207-157(259)106(11)208-165(267)125(60-65-138(189)240)211-143(245)93-204-163(265)123(62-67-148(251)252)214-168(270)128(81-101(2)3)218-169(271)130(85-113-56-58-116(239)59-57-113)221-175(277)135(95-234)224-177(279)137(97-236)225-179(281)153(104(8)9)230-174(276)134(88-151(257)258)222-176(278)136(96-235)226-182(284)156(110(15)238)232-173(275)132(84-112-47-35-32-36-48-112)223-181(283)155(109(14)237)228-144(246)94-205-164(266)124(63-68-149(253)254)227-184(287)187(16,17)233-160(262)118(188)87-115-90-195-100-206-115/h31-36,39-40,45-50,56-59,89-90,100-110,118,120-137,152-156,201,234-239H,18-30,37-38,41-44,51-55,60-88,91-99,188H2,1-17H3,(H2,189,240)(H2,190,241)(H,195,206)(H,196,247)(H,197,242)(H,198,248)(H,202,263)(H,203,264)(H,204,265)(H,205,266)(H,207,259)(H,208,267)(H,209,282)(H,210,244)(H,211,245)(H,212,243)(H,213,260)(H,214,270)(H,215,268)(H,216,280)(H,217,261)(H,218,271)(H,219,272)(H,220,269)(H,221,277)(H,222,278)(H,223,283)(H,224,279)(H,225,281)(H,226,284)(H,227,287)(H,228,246)(H,229,273)(H,230,276)(H,231,274)(H,232,275)(H,233,262)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H4,191,192,199)(H4,193,194,200)/t105-,106-,107-,108-,109+,110+,118-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-/m0/s1
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InChIKey
FMNNOXUWVHDNQY-CIIFZSTISA-N
Physicochemical Property
logP
-12.22716
Rotatable Bonds
149
Heavy Atom Count
291
Polar Areas
1651.97
Hydrogen Bond Donor Count
57
Hydrogen Bond Acceptor Count
56
Complexity
291

"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: 122189769
ChEMBL ID
CHEMBL3616753
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 = 0.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 12.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS