General Information of the Compound
Compound ID
CP0957916
Compound Name
18-[[4-[2-[2-[2-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-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-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-24-(4-aminobutyl)-21-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-33,36,39-tris(2-carboxyethyl)-27,30-dimethyl-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-10-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C216H331N47O69S2
Molecular Weight
4754.418
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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InChI
InChI=1S/C216H331N47O69S2/c1-16-120(7)179(207(319)242-139(54-40-44-84-218)189(301)230-111-164(274)235-137(184(222)296)53-39-43-83-217)257-200(312)148(99-118(3)4)245-198(310)152(103-130-109-229-136-52-38-37-51-134(130)136)248-196(308)145(72-79-175(290)291)243-208(320)180(121(8)17-2)258-201(313)150(100-127-49-33-32-34-50-127)247-205(317)156-116-334-158-108-169(279)263(213(158)325)92-82-163(273)236-138(188(300)228-88-47-31-30-46-86-225-166(276)113-331-97-96-330-94-90-227-167(277)114-332-98-95-329-93-89-226-160(270)74-67-147(214(326)327)237-162(272)57-35-28-26-24-22-20-18-19-21-23-25-27-29-36-58-170(280)281)56-42-48-87-224-161(271)81-91-262-168(278)107-157(212(262)324)333-115-155(204(316)241-144(71-78-174(288)289)194(306)240-143(70-77-173(286)287)193(305)239-142(69-76-172(284)285)191(303)234-122(9)185(297)233-123(10)186(298)238-140(192(304)252-156)55-41-45-85-219)253-197(309)149(101-128-59-63-132(267)64-60-128)246-195(307)146(73-80-176(292)293)244-210(322)183(126(13)266)260-206(318)178(119(5)6)256-203(315)154(106-177(294)295)249-199(311)153(105-159(221)269)251-211(323)182(125(12)265)259-202(314)151(102-129-61-65-133(268)66-62-129)250-209(321)181(124(11)264)255-165(275)112-231-190(302)141(68-75-171(282)283)254-215(328)216(14,15)261-187(299)135(220)104-131-110-223-117-232-131/h32-34,37-38,49-52,59-66,109-110,117-126,135,137-158,178-183,229,264-268H,16-31,35-36,39-48,53-58,67-108,111-116,217-220H2,1-15H3,(H2,221,269)(H2,222,296)(H,223,232)(H,224,271)(H,225,276)(H,226,270)(H,227,277)(H,228,300)(H,230,301)(H,231,302)(H,233,297)(H,234,303)(H,235,274)(H,236,273)(H,237,272)(H,238,298)(H,239,305)(H,240,306)(H,241,316)(H,242,319)(H,243,320)(H,244,322)(H,245,310)(H,246,307)(H,247,317)(H,248,308)(H,249,311)(H,250,321)(H,251,323)(H,252,304)(H,253,309)(H,254,328)(H,255,275)(H,256,315)(H,257,312)(H,258,313)(H,259,314)(H,260,318)(H,261,299)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,326,327)/t120-,121-,122-,123-,124+,125+,126+,135-,137-,138?,139-,140-,141-,142-,143-,144-,145-,146-,147?,148-,149-,150-,151-,152-,153-,154-,155-,156-,157?,158?,178-,179-,180-,181-,182-,183-/m0/s1
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InChIKey
NEOQNHWCIIINDX-JPAYUMJYSA-N
Physicochemical Property
logP
-9.6836
Rotatable Bonds
145
Heavy Atom Count
334
Polar Areas
1830.86
Hydrogen Bond Donor Count
58
Hydrogen Bond Acceptor Count
67
Complexity
334

"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: 162672859
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)  2
1
EC50 = 0.16 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 14.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS