General Information of the Compound
Compound ID
CP0920742
Compound Name
18-[[4-[2-[2-[2-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-21-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-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-6-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
    Show/Hide
Structure
Formula
C216H330N46O69S2
Molecular Weight
4739.403
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)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](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=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](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
    Show/Hide
InChI
InChI=1S/C216H330N46O69S2/c1-18-120(9)179-207(318)241-144(71-78-175(289)290)196(307)247-152(102-130-108-228-136-52-40-39-51-134(130)136)199(310)244-148(98-118(5)6)201(312)256-180(121(10)19-2)208(319)252-155(190(301)230-110-164(273)234-137(184(221)295)53-41-44-82-217)114-332-157-106-168(277)261(212(157)323)89-80-161(270)223-85-48-43-55-138(188(299)227-86-47-33-32-46-84-224-166(275)112-330-95-94-329-92-88-226-167(276)113-331-96-93-328-91-87-225-160(269)73-66-146(214(325)326)236-162(271)56-37-30-28-26-24-22-20-21-23-25-27-29-31-38-57-170(279)280)235-163(272)81-90-262-169(278)107-158(213(262)324)333-115-156(205(316)246-150(202(313)257-179)99-127-49-35-34-36-50-127)251-192(303)139(54-42-45-83-218)237-186(297)123(12)232-185(296)122(11)233-191(302)141(68-75-172(283)284)238-193(304)142(69-76-173(285)286)239-194(305)143(70-77-174(287)288)240-197(308)147(97-117(3)4)243-198(309)149(100-128-58-62-132(266)63-59-128)245-195(306)145(72-79-176(291)292)242-210(321)183(126(15)265)259-206(317)178(119(7)8)255-204(315)154(105-177(293)294)248-200(311)153(104-159(220)268)250-211(322)182(125(14)264)258-203(314)151(101-129-60-64-133(267)65-61-129)249-209(320)181(124(13)263)254-165(274)111-229-189(300)140(67-74-171(281)282)253-215(327)216(16,17)260-187(298)135(219)103-131-109-222-116-231-131/h34-36,39-40,49-52,58-65,108-109,116-126,135,137-158,178-183,228,263-267H,18-33,37-38,41-48,53-57,66-107,110-115,217-219H2,1-17H3,(H2,220,268)(H2,221,295)(H,222,231)(H,223,270)(H,224,275)(H,225,269)(H,226,276)(H,227,299)(H,229,300)(H,230,301)(H,232,296)(H,233,302)(H,234,273)(H,235,272)(H,236,271)(H,237,297)(H,238,304)(H,239,305)(H,240,308)(H,241,318)(H,242,321)(H,243,309)(H,244,310)(H,245,306)(H,246,316)(H,247,307)(H,248,311)(H,249,320)(H,250,322)(H,251,303)(H,252,319)(H,253,327)(H,254,274)(H,255,315)(H,256,312)(H,257,313)(H,258,314)(H,259,317)(H,260,298)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,325,326)/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
    Show/Hide
InChIKey
BRYSTUZXGZJDCV-NDFHKYBDSA-N
Physicochemical Property
logP
-8.7665
Rotatable Bonds
143
Heavy Atom Count
333
Polar Areas
1804.84
Hydrogen Bond Donor Count
57
Hydrogen Bond Acceptor Count
66
Complexity
333

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 162658184
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 = 0.19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 18.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS