General Information of the Compound
Compound ID
CP0869690
Compound Name
18-[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]-18-oxooctadecanoic acid
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Structure
Formula
C239H364N54O75S2
Molecular Weight
5257.978
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)CCCCCCCCCCCCCCCCC(=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/C239H364N54O75S2/c1-17-130(7)195(227(355)265-149(58-40-44-90-240)205(333)252-119-181(307)260-157(61-42-46-92-242)233(361)288-97-50-62-170(288)225(353)277-167(123-296)221(349)276-166(122-295)207(335)254-118-180(306)256-134(11)232(360)290-99-52-64-172(290)235(363)291-100-53-65-173(291)234(362)289-98-51-63-171(289)224(352)275-165(121-294)200(245)328)283-217(345)158(106-128(3)4)268-215(343)162(110-141-116-251-147-57-39-38-56-145(141)147)271-213(341)155(80-86-191(322)323)266-228(356)196(131(8)18-2)284-218(346)160(107-138-54-34-33-35-55-138)270-223(351)169-126-370-175-115-185(311)293(237(175)365)102-89-179(305)259-148(204(332)250-95-48-32-31-47-93-248-183(309)124-368-105-104-367-103-96-249-177(303)66-36-29-27-25-23-21-19-20-22-24-26-28-30-37-67-186(312)313)60-43-49-94-247-178(304)88-101-292-184(310)114-174(236(292)364)369-125-168(222(350)264-154(79-85-190(320)321)211(339)263-153(78-84-189(318)319)210(338)262-152(77-83-188(316)317)208(336)258-132(9)201(329)257-133(10)202(330)261-150(209(337)278-169)59-41-45-91-241)279-214(342)159(108-139-68-72-143(300)73-69-139)269-212(340)156(81-87-192(324)325)267-230(358)199(137(14)299)286-226(354)194(129(5)6)282-220(348)164(113-193(326)327)272-216(344)163(112-176(244)302)274-231(359)198(136(13)298)285-219(347)161(109-140-70-74-144(301)75-71-140)273-229(357)197(135(12)297)281-182(308)120-253-206(334)151(76-82-187(314)315)280-238(366)239(15,16)287-203(331)146(243)111-142-117-246-127-255-142/h33-35,38-39,54-57,68-75,116-117,127-137,146,148-175,194-199,251,294-301H,17-32,36-37,40-53,58-67,76-115,118-126,240-243H2,1-16H3,(H2,244,302)(H2,245,328)(H,246,255)(H,247,304)(H,248,309)(H,249,303)(H,250,332)(H,252,333)(H,253,334)(H,254,335)(H,256,306)(H,257,329)(H,258,336)(H,259,305)(H,260,307)(H,261,330)(H,262,338)(H,263,339)(H,264,350)(H,265,355)(H,266,356)(H,267,358)(H,268,343)(H,269,340)(H,270,351)(H,271,341)(H,272,344)(H,273,357)(H,274,359)(H,275,352)(H,276,349)(H,277,353)(H,278,337)(H,279,342)(H,280,366)(H,281,308)(H,282,348)(H,283,345)(H,284,346)(H,285,347)(H,286,354)(H,287,331)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)/t130-,131-,132-,133-,134-,135+,136+,137+,146-,148?,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174?,175?,194-,195-,196-,197-,198-,199-/m0/s1
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InChIKey
NDTISFHSOWKKDK-ADMBIWOISA-N
Physicochemical Property
logP
-14.1664
Rotatable Bonds
149
Heavy Atom Count
370
Polar Areas
2004.33
Hydrogen Bond Donor Count
63
Hydrogen Bond Acceptor Count
74
Complexity
370

"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: 162668830
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 = 0.11 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 1.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS