General Information of the Compound
Compound ID
CP0702186
Compound Name
18-[[4-[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]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C210H319N45O66S2
Molecular Weight
4594.245
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)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
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InChI
InChI=1S/C210H319N45O66S2/c1-18-115(9)173-201(310)234-139(71-78-169(281)282)190(299)240-147(98-125-104-221-131-52-40-39-51-129(125)131)193(302)237-143(94-113(5)6)195(304)249-174(116(10)19-2)202(311)245-150(184(293)223-106-159(266)227-132(178(215)287)53-41-44-82-211)109-322-152-102-162(269)254(206(152)315)88-80-156(263)217-85-48-43-55-133(182(291)220-86-47-33-32-46-84-218-161(268)108-321-92-91-320-90-87-219-155(262)73-66-141(208(317)318)229-157(264)56-37-30-28-26-24-22-20-21-23-25-27-29-31-38-57-164(271)272)228-158(265)81-89-255-163(270)103-153(207(255)316)323-110-151(199(308)239-145(196(305)250-173)95-122-49-35-34-36-50-122)244-186(295)134(54-42-45-83-212)230-180(289)118(12)225-179(288)117(11)226-185(294)136(68-75-166(275)276)231-187(296)137(69-76-167(277)278)232-188(297)138(70-77-168(279)280)233-191(300)142(93-112(3)4)236-192(301)144(96-123-58-62-127(259)63-59-123)238-189(298)140(72-79-170(283)284)235-204(313)177(121(15)258)252-200(309)172(114(7)8)248-198(307)149(101-171(285)286)241-194(303)148(100-154(214)261)243-205(314)176(120(14)257)251-197(306)146(97-124-60-64-128(260)65-61-124)242-203(312)175(119(13)256)247-160(267)107-222-183(292)135(67-74-165(273)274)246-209(319)210(16,17)253-181(290)130(213)99-126-105-216-111-224-126/h34-36,39-40,49-52,58-65,104-105,111-121,130,132-153,172-177,221,256-260H,18-33,37-38,41-48,53-57,66-103,106-110,211-213H2,1-17H3,(H2,214,261)(H2,215,287)(H,216,224)(H,217,263)(H,218,268)(H,219,262)(H,220,291)(H,222,292)(H,223,293)(H,225,288)(H,226,294)(H,227,266)(H,228,265)(H,229,264)(H,230,289)(H,231,296)(H,232,297)(H,233,300)(H,234,310)(H,235,313)(H,236,301)(H,237,302)(H,238,298)(H,239,308)(H,240,299)(H,241,303)(H,242,312)(H,243,314)(H,244,295)(H,245,311)(H,246,319)(H,247,267)(H,248,307)(H,249,304)(H,250,305)(H,251,306)(H,252,309)(H,253,290)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,317,318)/t115-,116-,117-,118-,119+,120+,121+,130-,132-,133?,134-,135-,136-,137-,138-,139-,140-,141?,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152?,153?,172-,173-,174-,175-,176-,177-/m0/s1
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InChIKey
DTFFPPWVZWGIQN-CFPWCYFOSA-N
Physicochemical Property
logP
-7.9159
Rotatable Bonds
135
Heavy Atom Count
323
Polar Areas
1757.28
Hydrogen Bond Donor Count
56
Hydrogen Bond Acceptor Count
63
Complexity
323

"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: 162643139
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 = 0.069 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 3.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS