General Information of the Compound
Compound ID
CP0871013
Compound Name
18-[[4-[2-[2-[2-[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)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]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]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C250H382N56O81S2
Molecular Weight
5532.251
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(=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)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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InChI
InChI=1S/C250H382N56O81S2/c1-17-137(7)205(237(370)278-156(58-40-44-92-251)215(348)264-125-190(321)272-164(61-42-46-94-253)243(376)301-100-50-62-178(301)235(368)290-175(129-309)231(364)289-174(128-308)217(350)266-124-189(320)268-141(11)242(375)303-102-52-64-180(303)245(378)304-103-53-65-181(304)244(377)302-101-51-63-179(302)234(367)288-173(127-307)210(256)343)296-227(360)166(112-135(3)4)281-225(358)170(116-148-122-263-154-57-39-38-56-152(148)154)284-223(356)162(81-88-201(337)338)279-238(371)206(138(8)18-2)297-228(361)168(113-145-54-34-33-35-55-145)283-233(366)177-133-389-183-121-195(326)306(247(183)380)105-91-188(319)271-155(214(347)262-97-48-32-31-47-95-259-192(323)130-386-110-109-385-107-99-261-193(324)131-387-111-108-384-106-98-260-185(316)83-76-165(248(381)382)273-187(318)66-36-29-27-25-23-21-19-20-22-24-26-28-30-37-67-196(327)328)60-43-49-96-258-186(317)90-104-305-194(325)120-182(246(305)379)388-132-176(232(365)277-161(80-87-200(335)336)221(354)276-160(79-86-199(333)334)220(353)275-159(78-85-198(331)332)218(351)270-139(9)211(344)269-140(10)212(345)274-157(219(352)291-177)59-41-45-93-252)292-224(357)167(114-146-68-72-150(313)73-69-146)282-222(355)163(82-89-202(339)340)280-240(373)209(144(14)312)299-236(369)204(136(5)6)295-230(363)172(119-203(341)342)285-226(359)171(118-184(255)315)287-241(374)208(143(13)311)298-229(362)169(115-147-70-74-151(314)75-71-147)286-239(372)207(142(12)310)294-191(322)126-265-216(349)158(77-84-197(329)330)293-249(383)250(15,16)300-213(346)153(254)117-149-123-257-134-267-149/h33-35,38-39,54-57,68-75,122-123,134-144,153,155-183,204-209,263,307-314H,17-32,36-37,40-53,58-67,76-121,124-133,251-254H2,1-16H3,(H2,255,315)(H2,256,343)(H,257,267)(H,258,317)(H,259,323)(H,260,316)(H,261,324)(H,262,347)(H,264,348)(H,265,349)(H,266,350)(H,268,320)(H,269,344)(H,270,351)(H,271,319)(H,272,321)(H,273,318)(H,274,345)(H,275,353)(H,276,354)(H,277,365)(H,278,370)(H,279,371)(H,280,373)(H,281,358)(H,282,355)(H,283,366)(H,284,356)(H,285,359)(H,286,372)(H,287,374)(H,288,367)(H,289,364)(H,290,368)(H,291,352)(H,292,357)(H,293,383)(H,294,322)(H,295,363)(H,296,360)(H,297,361)(H,298,362)(H,299,369)(H,300,346)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,381,382)/t137-,138-,139-,140-,141-,142+,143+,144+,153-,155?,156-,157-,158-,159-,160-,161-,162-,163-,164-,165?,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182?,183?,204-,205-,206-,207-,208-,209-/m0/s1
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InChIKey
LRSYPJHDWUKEPT-GEISNHDDSA-N
Physicochemical Property
logP
-15.6674
Rotatable Bonds
162
Heavy Atom Count
389
Polar Areas
2118.29
Hydrogen Bond Donor Count
66
Hydrogen Bond Acceptor Count
79
Complexity
389

"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: 162673474
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 = 0.025 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 2.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS