General Information of the Compound
Compound ID
CP0454264
Compound Name
5-[[(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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]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)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[[4-carboxy-4-(tetradecanoylamino)butanoyl]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]-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
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Structure
Formula
C189H294N42O55
Molecular Weight
4034.67
Canonical SMILES
CCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCC)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@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O)C(O)=O
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InChI
InChI=1S/C189H294N42O55/c1-19-22-24-26-28-30-32-34-36-38-46-64-145(241)210-130(187(283)284)71-77-143(239)195-82-52-50-61-124(166(262)199-95-147(243)208-123(63-54-84-197-189(192)193)165(261)202-98-154(254)255)216-182(278)155(105(8)9)228-175(271)133(86-104(6)7)219-174(270)137(90-117-93-198-122-60-49-48-59-120(117)122)217-163(259)111(16)207-184(280)157(107(12)21-3)230-176(272)135(87-114-55-42-40-43-56-114)220-171(267)129(75-81-152(250)251)215-170(266)125(62-51-53-83-196-144(240)78-72-131(188(285)286)211-146(242)65-47-39-37-35-33-31-29-27-25-23-20-2)212-161(257)109(14)204-160(256)108(13)206-169(265)128(70-76-142(191)238)209-148(244)96-200-168(264)127(74-80-151(248)249)214-172(268)132(85-103(4)5)218-173(269)134(89-116-66-68-119(237)69-67-116)221-179(275)139(99-232)224-181(277)141(101-234)225-183(279)156(106(10)11)229-178(274)138(92-153(252)253)222-180(276)140(100-233)226-186(282)159(113(18)236)231-177(273)136(88-115-57-44-41-45-58-115)223-185(281)158(112(17)235)227-149(245)97-201-167(263)126(73-79-150(246)247)213-162(258)110(15)205-164(260)121(190)91-118-94-194-102-203-118/h40-45,48-49,55-60,66-69,93-94,102-113,121,123-141,155-159,198,232-237H,19-39,46-47,50-54,61-65,70-92,95-101,190H2,1-18H3,(H2,191,238)(H,194,203)(H,195,239)(H,196,240)(H,199,262)(H,200,264)(H,201,263)(H,202,261)(H,204,256)(H,205,260)(H,206,265)(H,207,280)(H,208,243)(H,209,244)(H,210,241)(H,211,242)(H,212,257)(H,213,258)(H,214,268)(H,215,266)(H,216,278)(H,217,259)(H,218,269)(H,219,270)(H,220,267)(H,221,275)(H,222,276)(H,223,281)(H,224,277)(H,225,279)(H,226,282)(H,227,245)(H,228,271)(H,229,274)(H,230,272)(H,231,273)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,283,284)(H,285,286)(H4,192,193,197)/t107-,108-,109-,110-,111-,112+,113+,121-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,155-,156-,157-,158-,159-/m0/s1
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InChIKey
MLNHDDPZZISFKM-ITFKSXOSSA-N
Physicochemical Property
logP
-6.0776
Rotatable Bonds
146
Heavy Atom Count
286
Polar Areas
1549.86
Hydrogen Bond Donor Count
53
Hydrogen Bond Acceptor Count
51
Complexity
286

"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: 44290900
ChEMBL ID
CHEMBL409300
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)  1
1
EC50 = 3.05 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS