General Information of the Compound
Compound ID
CP0870984
Compound Name
18-[[4-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[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]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]-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)-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]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
    Show/Hide
Structure
Formula
C275H436N66O83S2
Molecular Weight
6059.026
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)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(=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)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
    Show/Hide
InChI
InChI=1S/C275H436N66O83S2/c1-17-153(7)225(263(410)314-173(70-41-51-109-277)235(382)294-142-211(356)302-186(78-48-58-116-284)269(416)337-121-62-79-200(337)260(407)326-197(146-344)257(404)324-195(144-342)237(384)296-141-210(355)298-157(11)268(415)339-123-64-81-202(339)270(417)338-122-63-80-201(338)261(408)325-196(145-343)256(403)310-179(76-47-57-115-283)243(390)309-178(75-46-56-114-282)242(389)308-177(74-45-55-113-281)241(388)307-176(73-44-54-112-280)240(387)306-175(72-43-53-111-279)239(386)304-171(230(287)377)69-40-50-108-276)332-252(399)188(129-151(3)4)317-250(397)192(133-164-139-293-170-68-39-38-67-168(164)170)320-248(395)184(97-104-221(371)372)315-264(411)226(154(8)18-2)333-253(400)190(130-161-65-34-33-35-66-161)319-259(406)199-149-426-204-138-215(360)341(272(204)419)125-107-209(354)301-172(234(381)292-119-60-32-31-59-117-290-213(358)147-424-128-127-423-126-120-291-206(351)99-92-187(273(420)421)303-208(353)82-36-29-27-25-23-21-19-20-22-24-26-28-30-37-83-216(361)362)77-49-61-118-289-207(352)106-124-340-214(359)137-203(271(340)418)425-148-198(258(405)313-183(96-103-220(369)370)246(393)312-182(95-102-219(367)368)245(392)311-181(94-101-218(365)366)238(385)300-155(9)231(378)299-156(10)232(379)305-174(244(391)327-199)71-42-52-110-278)328-249(396)189(131-162-84-88-166(348)89-85-162)318-247(394)185(98-105-222(373)374)316-266(413)229(160(14)347)335-262(409)224(152(5)6)331-255(402)194(136-223(375)376)321-251(398)193(135-205(286)350)323-267(414)228(159(13)346)334-254(401)191(132-163-86-90-167(349)91-87-163)322-265(412)227(158(12)345)330-212(357)143-295-236(383)180(93-100-217(363)364)329-274(422)275(15,16)336-233(380)169(285)134-165-140-288-150-297-165/h33-35,38-39,65-68,84-91,139-140,150-160,169,171-204,224-229,293,342-349H,17-32,36-37,40-64,69-83,92-138,141-149,276-285H2,1-16H3,(H2,286,350)(H2,287,377)(H,288,297)(H,289,352)(H,290,358)(H,291,351)(H,292,381)(H,294,382)(H,295,383)(H,296,384)(H,298,355)(H,299,378)(H,300,385)(H,301,354)(H,302,356)(H,303,353)(H,304,386)(H,305,379)(H,306,387)(H,307,388)(H,308,389)(H,309,390)(H,310,403)(H,311,392)(H,312,393)(H,313,405)(H,314,410)(H,315,411)(H,316,413)(H,317,397)(H,318,394)(H,319,406)(H,320,395)(H,321,398)(H,322,412)(H,323,414)(H,324,404)(H,325,408)(H,326,407)(H,327,391)(H,328,396)(H,329,422)(H,330,357)(H,331,402)(H,332,399)(H,333,400)(H,334,401)(H,335,409)(H,336,380)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,420,421)/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
    Show/Hide
InChIKey
QQQCSNKQRQOKLQ-PDFMZBKLSA-N
Physicochemical Property
logP
-17.125
Rotatable Bonds
189
Heavy Atom Count
426
Polar Areas
2381.14
Hydrogen Bond Donor Count
77
Hydrogen Bond Acceptor Count
87
Complexity
426

"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: 162659542
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 = 6.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS