General Information of the Compound
Compound ID
CP0947404
Compound Name
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1Himidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(7R,13S,16S,19S,31R,34S,37S,40S,43S,46S,49S,52R)-34-(4-aminobutyl)-7-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-49-benzyl-43-(2-carboxyethyl)-13,16-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-37-isobutyl-46-[(1S)-1-methylpropyl]-9,12,15,18,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,11,14,17,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.019,23]henhexaconta-1(57),2,56(61)-trien-52-yl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidinobutyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
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Formula
C188H284N54O57S4
Molecular Weight
4340.929
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CSC3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O
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InChI
InChI=1S/C188H284N54O57S4/c1-11-95(6)149-181(294)219-116(47-51-146(259)260)163(276)223-122(69-104-73-203-108-35-19-18-34-106(104)108)168(281)220-118(62-93(2)3)166(279)213-110(37-21-23-54-190)161(274)234-132-89-301-86-101-64-102(66-103(65-101)88-303-91-134(184(297)241-59-28-42-137(241)186(299)242-60-29-43-138(242)185(298)240-58-27-41-136(240)180(293)227-125(79-243)152(195)265)210-143(256)76-207-156(269)126(80-244)229-177(290)130(84-248)232-179(292)135-40-26-57-239(135)145(258)78-204-142(255)75-205-157(132)270)87-302-90-133(178(291)222-120(171(284)237-149)67-99-30-14-12-15-31-99)235-164(277)114(45-49-140(193)253)211-153(266)96(7)209-158(271)111(38-24-55-201-187(196)197)212-160(273)112(39-25-56-202-188(198)199)215-175(288)129(83-247)231-170(283)124(72-148(263)264)224-165(278)117(52-61-300-10)218-162(275)115(46-50-141(194)254)217-159(272)109(36-20-22-53-189)214-174(287)128(82-246)230-167(280)119(63-94(4)5)221-169(282)123(71-147(261)262)225-176(289)131(85-249)233-183(296)151(98(9)251)238-172(285)121(68-100-32-16-13-17-33-100)226-182(295)150(97(8)250)236-144(257)77-206-155(268)113(44-48-139(192)252)216-173(286)127(81-245)228-154(267)107(191)70-105-74-200-92-208-105/h12-19,30-35,64-66,73-74,92-98,107,109-138,149-151,203,243-251H,11,20-29,36-63,67-72,75-91,189-191H2,1-10H3,(H2,192,252)(H2,193,253)(H2,194,254)(H2,195,265)(H,200,208)(H,204,255)(H,205,270)(H,206,268)(H,207,269)(H,209,271)(H,210,256)(H,211,266)(H,212,273)(H,213,279)(H,214,287)(H,215,288)(H,216,286)(H,217,272)(H,218,275)(H,219,294)(H,220,281)(H,221,282)(H,222,291)(H,223,276)(H,224,278)(H,225,289)(H,226,295)(H,227,293)(H,228,267)(H,229,290)(H,230,280)(H,231,283)(H,232,292)(H,233,296)(H,234,274)(H,235,277)(H,236,257)(H,237,284)(H,238,285)(H,259,260)(H,261,262)(H,263,264)(H4,196,197,201)(H4,198,199,202)/t95-,96-,97+,98+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,134-,135-,136-,137-,138-,149-,150-,151-/m0/s1
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InChIKey
UMQLZPGJRQBXDB-YNFHDKFTSA-N
Physicochemical Property
logP
-22.61176
Rotatable Bonds
104
Heavy Atom Count
303
Polar Areas
1783.3
Hydrogen Bond Donor Count
61
Hydrogen Bond Acceptor Count
64
Complexity
303

"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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ChEMBL ID
CHEMBL4762061
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: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.578 nM
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Protein ID: PT01356, Glucagon-like peptide 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.194 nM
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