General Information of the Compound
Compound ID
CP0393644
Compound Name
2-[2-[[(4S)-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-5-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)-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]-4-[[(4S)-4-carboxy-4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoyl]amino]-5-oxopentyl]amino]-2-oxoethoxy]-5-(2,4-difluorophenyl)benzoic acid
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Structure
Formula
C195H267ClF2N46O58
Molecular Weight
4256.994
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)[C@H](CCCNC(=O)COc1ccc(cc1C(O)=O)-c1ccc(F)cc1F)NC(=O)CC[C@H](NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)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)Cc1cnc[nH]1)[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/C195H267ClF2N46O58/c1-19-98(10)160(188(293)219-102(14)166(271)229-139(77-111-83-210-124-38-27-26-37-118(111)124)178(283)231-135(72-95(4)5)179(284)240-158(96(6)7)186(291)228-127(42-32-70-209-195(203)204)170(275)211-85-149(254)221-126(41-31-69-208-194(201)202)169(274)214-88-157(266)267)242-180(285)137(73-106-33-22-20-23-34-106)232-175(280)132(59-66-155(262)263)227-174(279)128(39-28-29-67-207-168(273)125(40-30-68-206-152(257)92-302-145-61-47-110(76-121(145)192(297)298)117-54-50-113(197)78-122(117)198)220-147(252)63-56-133(193(299)300)223-148(253)81-119-103(15)244(144-60-53-116(301-18)80-120(119)144)191(296)109-45-48-112(196)49-46-109)224-164(269)100(12)216-163(268)99(11)218-173(278)131(55-62-146(200)251)222-150(255)86-212-172(277)130(58-65-154(260)261)226-176(281)134(71-94(2)3)230-177(282)136(75-108-43-51-115(250)52-44-108)233-183(288)141(89-245)236-185(290)143(91-247)237-187(292)159(97(8)9)241-182(287)140(82-156(264)265)234-184(289)142(90-246)238-190(295)162(105(17)249)243-181(286)138(74-107-35-24-21-25-36-107)235-189(294)161(104(16)248)239-151(256)87-213-171(276)129(57-64-153(258)259)225-165(270)101(13)217-167(272)123(199)79-114-84-205-93-215-114/h20-27,33-38,43-54,60-61,76,78,80,83-84,93-102,104-105,123,125-143,158-162,210,245-250H,19,28-32,39-42,55-59,62-75,77,79,81-82,85-92,199H2,1-18H3,(H2,200,251)(H,205,215)(H,206,257)(H,207,273)(H,211,275)(H,212,277)(H,213,276)(H,214,274)(H,216,268)(H,217,272)(H,218,278)(H,219,293)(H,220,252)(H,221,254)(H,222,255)(H,223,253)(H,224,269)(H,225,270)(H,226,281)(H,227,279)(H,228,291)(H,229,271)(H,230,282)(H,231,283)(H,232,280)(H,233,288)(H,234,289)(H,235,294)(H,236,290)(H,237,292)(H,238,295)(H,239,256)(H,240,284)(H,241,287)(H,242,285)(H,243,286)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,297,298)(H,299,300)(H4,201,202,208)(H4,203,204,209)/t98-,99-,100-,101-,102-,104+,105+,123-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,158-,159-,160-,161-,162-/m0/s1
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InChIKey
FIVIPLROOIGNFG-YIRGIRSZSA-N
Physicochemical Property
logP
-9.68304
Rotatable Bonds
131
Heavy Atom Count
302
Polar Areas
1649.72
Hydrogen Bond Donor Count
57
Hydrogen Bond Acceptor Count
56
Complexity
302

"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: 137651037
ChEMBL ID
CHEMBL4079706
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
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.547 nM
 Bioactivity Info 
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   LI
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