General Information of the Compound
Compound ID
CP0473391
Compound Name
(2S)-2-[12-[3-[(2R)-3-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-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-5-yl)propanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]dodecanoylamino]pentanedioic acid
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Structure
Formula
C208H319N53O68S2
Molecular Weight
4714.277
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C1=O)C(N)=O
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InChI
InChI=1S/C208H319N53O68S2/c1-16-109(10)168(200(321)238-129(62-69-164(286)287)184(305)243-137(86-116-91-219-120-48-32-31-47-118(116)120)189(310)240-132(81-105(2)3)186(307)230-122(50-34-36-73-210)179(300)244-138(88-152(213)270)175(296)222-93-154(272)220-97-159(277)257-76-39-52-146(257)197(318)249-142(100-264)195(316)247-140(98-262)176(297)224-94-155(273)226-111(12)203(324)259-78-41-54-148(259)205(326)260-79-42-55-149(260)204(325)258-77-40-53-147(258)198(319)250-143(101-265)196(317)252-145(171(214)292)103-331-150-90-158(276)261(206(150)327)75-37-23-21-19-17-18-20-22-30-56-153(271)229-131(207(328)329)63-70-165(288)289)255-191(312)135(84-114-43-26-24-27-44-114)242-187(308)133(82-106(4)5)239-180(301)123(51-38-74-218-208(215)216)237-199(320)167(108(8)9)254-172(293)110(11)227-177(298)126(59-66-161(280)281)233-182(303)127(60-67-162(282)283)234-183(304)128(61-68-163(284)285)235-185(306)130(71-80-330-15)236-181(302)125(57-64-151(212)269)232-178(299)121(49-33-35-72-209)231-193(314)141(99-263)248-188(309)134(83-107(6)7)241-190(311)139(89-166(290)291)245-194(315)144(102-266)251-202(323)170(113(14)268)256-192(313)136(85-115-45-28-25-29-46-115)246-201(322)169(112(13)267)253-157(275)96-223-174(295)124(58-65-160(278)279)228-156(274)95-221-173(294)119(211)87-117-92-217-104-225-117/h24-29,31-32,43-48,91-92,104-113,119,121-150,167-170,219,262-268H,16-23,30,33-42,49-90,93-103,209-211H2,1-15H3,(H2,212,269)(H2,213,270)(H2,214,292)(H,217,225)(H,220,272)(H,221,294)(H,222,296)(H,223,295)(H,224,297)(H,226,273)(H,227,298)(H,228,274)(H,229,271)(H,230,307)(H,231,314)(H,232,299)(H,233,303)(H,234,304)(H,235,306)(H,236,302)(H,237,320)(H,238,321)(H,239,301)(H,240,310)(H,241,311)(H,242,308)(H,243,305)(H,244,300)(H,245,315)(H,246,322)(H,247,316)(H,248,309)(H,249,318)(H,250,319)(H,251,323)(H,252,317)(H,253,275)(H,254,293)(H,255,312)(H,256,313)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,328,329)(H4,215,216,218)/t109-,110-,111-,112+,113+,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150?,167-,168-,169-,170-/m0/s1
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InChIKey
VRCVOCGZXZDEEM-HJQUDUEZSA-N
Physicochemical Property
logP
-18.92363
Rotatable Bonds
156
Heavy Atom Count
331
Polar Areas
1919.93
Hydrogen Bond Donor Count
62
Hydrogen Bond Acceptor Count
67
Complexity
331

"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: 155550533
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 = 0.0169 nM
 Bioactivity Info 
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   LI
   LO
   TS