General Information of the Compound
Compound ID
CP0928597
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(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)-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]carbamoyl]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-10-[6-(hexadecanoylamino)hexylcarbamoyl]-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]nonatetracontan-42-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(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]-5-oxopentanoic acid
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Structure
Formula
C231H350N52O70S2
Molecular Weight
5039.769
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[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](Cc3ccc(O)cc3)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](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(N)=O)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
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InChI
InChI=1S/C231H350N52O70S2/c1-20-23-24-25-26-27-28-29-30-31-32-33-39-65-171(293)238-90-47-34-35-48-92-240-196(319)142-59-44-49-91-239-172(294)86-97-282-177(299)109-169(228(282)351)355-119-163(215(338)260-154(101-132-54-37-36-38-55-132)211(334)274-187(124(10)21-2)219(342)255-148(78-84-183(309)310)205(328)261-156(104-135-110-241-141-57-41-40-56-139(135)141)208(331)258-152(100-122(6)7)210(333)273-188(125(11)22-3)220(343)269-162(118-354-168-108-178(300)283(229(168)352)98-87-173(295)249-142)199(322)244-113-175(297)250-150(60-43-46-89-233)225(348)278-93-50-61-164(278)217(340)267-161(117-286)214(337)266-160(116-285)198(321)243-112-174(296)246-128(14)224(347)280-95-52-63-166(280)227(350)281-96-53-64-167(281)226(349)279-94-51-62-165(279)216(339)265-159(115-284)192(236)315)268-201(324)143(58-42-45-88-232)251-194(317)127(13)247-193(316)126(12)248-200(323)145(75-81-180(303)304)252-202(325)146(76-82-181(305)306)253-203(326)147(77-83-182(307)308)254-206(329)151(99-121(4)5)257-207(330)153(102-133-66-70-137(290)71-67-133)259-204(327)149(79-85-184(311)312)256-222(345)191(131(17)289)276-218(341)186(123(8)9)272-213(336)158(107-185(313)314)262-209(332)157(106-170(235)292)264-223(346)190(130(16)288)275-212(335)155(103-134-68-72-138(291)73-69-134)263-221(344)189(129(15)287)271-176(298)114-242-197(320)144(74-80-179(301)302)270-230(353)231(18,19)277-195(318)140(234)105-136-111-237-120-245-136/h36-38,40-41,54-57,66-73,110-111,120-131,140,142-169,186-191,241,284-291H,20-35,39,42-53,58-65,74-109,112-119,232-234H2,1-19H3,(H2,235,292)(H2,236,315)(H,237,245)(H,238,293)(H,239,294)(H,240,319)(H,242,320)(H,243,321)(H,244,322)(H,246,296)(H,247,316)(H,248,323)(H,249,295)(H,250,297)(H,251,317)(H,252,325)(H,253,326)(H,254,329)(H,255,342)(H,256,345)(H,257,330)(H,258,331)(H,259,327)(H,260,338)(H,261,328)(H,262,332)(H,263,344)(H,264,346)(H,265,339)(H,266,337)(H,267,340)(H,268,324)(H,269,343)(H,270,353)(H,271,298)(H,272,336)(H,273,333)(H,274,334)(H,275,335)(H,276,341)(H,277,318)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)/t124-,125-,126-,127-,128-,129+,130+,131+,140-,142?,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168?,169?,186-,187-,188-,189-,190-,191-/m0/s1
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InChIKey
WLHDTFYAHRSEIU-UIBOBZCFSA-N
Physicochemical Property
logP
-12.2436
Rotatable Bonds
136
Heavy Atom Count
355
Polar Areas
1893.45
Hydrogen Bond Donor Count
60
Hydrogen Bond Acceptor Count
69
Complexity
355

"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: 162656424
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 = 0.054 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 1.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS