General Information of the Compound
Compound ID
CP0959811
Compound Name
18-[[4-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-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)-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
C275H435N65O83S2
Molecular Weight
6044.011
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(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
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InChI
InChI=1S/C275H435N65O83S2/c1-19-153(9)225-263(409)313-183(96-103-221(370)371)248(394)319-192(132-164-138-292-170-68-41-40-67-168(164)170)251(397)316-188(128-151(5)6)253(399)331-226(154(10)20-2)264(410)327-198(237(383)295-141-211(355)301-185(77-49-58-114-283)269(415)336-119-62-78-200(336)260(406)325-197(145-343)258(404)323-195(143-341)236(382)294-140-210(354)297-157(13)268(414)338-121-64-80-202(338)270(416)337-120-63-79-201(337)261(407)324-196(144-342)257(403)309-178(75-48-57-113-282)243(389)308-177(74-47-56-112-281)242(388)307-176(73-46-55-111-280)241(387)306-175(72-45-54-110-279)240(386)305-174(71-44-53-109-278)239(385)303-171(230(286)376)69-42-51-107-276)147-424-203-136-214(358)339(271(203)417)122-105-207(351)288-116-61-50-76-172(234(380)291-117-60-34-33-59-115-289-213(357)146-423-126-125-422-124-118-290-206(350)98-91-186(273(419)420)302-208(352)81-38-31-29-27-25-23-21-22-24-26-28-30-32-39-82-216(360)361)300-209(353)106-123-340-215(359)137-204(272(340)418)425-148-199(259(405)318-190(254(400)332-225)129-161-65-36-35-37-66-161)326-244(390)173(70-43-52-108-277)304-232(378)156(12)298-231(377)155(11)299-238(384)180(93-100-218(364)365)310-245(391)181(94-101-219(366)367)311-246(392)182(95-102-220(368)369)312-249(395)187(127-150(3)4)315-250(396)189(130-162-83-87-166(347)88-84-162)317-247(393)184(97-104-222(372)373)314-266(412)229(160(16)346)334-262(408)224(152(7)8)330-256(402)194(135-223(374)375)320-252(398)193(134-205(285)349)322-267(413)228(159(15)345)333-255(401)191(131-163-85-89-167(348)90-86-163)321-265(411)227(158(14)344)329-212(356)142-293-235(381)179(92-99-217(362)363)328-274(421)275(17,18)335-233(379)169(284)133-165-139-287-149-296-165/h35-37,40-41,65-68,83-90,138-139,149-160,169,171-204,224-229,292,341-348H,19-34,38-39,42-64,69-82,91-137,140-148,276-284H2,1-18H3,(H2,285,349)(H2,286,376)(H,287,296)(H,288,351)(H,289,357)(H,290,350)(H,291,380)(H,293,381)(H,294,382)(H,295,383)(H,297,354)(H,298,377)(H,299,384)(H,300,353)(H,301,355)(H,302,352)(H,303,385)(H,304,378)(H,305,386)(H,306,387)(H,307,388)(H,308,389)(H,309,403)(H,310,391)(H,311,392)(H,312,395)(H,313,409)(H,314,412)(H,315,396)(H,316,397)(H,317,393)(H,318,405)(H,319,394)(H,320,398)(H,321,411)(H,322,413)(H,323,404)(H,324,407)(H,325,406)(H,326,390)(H,327,410)(H,328,421)(H,329,356)(H,330,402)(H,331,399)(H,332,400)(H,333,401)(H,334,408)(H,335,379)(H,360,361)(H,362,363)(H,364,365)(H,366,367)(H,368,369)(H,370,371)(H,372,373)(H,374,375)(H,419,420)/t153-,154-,155-,156-,157-,158+,159+,160+,169-,171-,172?,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186?,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203?,204?,224-,225-,226-,227-,228-,229-/m0/s1
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InChIKey
TUINOSWKOIECET-GIFHNTCUSA-N
Physicochemical Property
logP
-16.2079
Rotatable Bonds
187
Heavy Atom Count
425
Polar Areas
2355.12
Hydrogen Bond Donor Count
76
Hydrogen Bond Acceptor Count
86
Complexity
425

"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: 162647677
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 = 0.18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 6.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS