General Information of the Compound
Compound ID
CP0404053
Compound Name
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-(octanoylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[3-(1H-imidazol-4-yl)propanoylamino]propanoyl]amino]-5-oxopentanoic acid
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Structure
Formula
C159H241N41O48
Molecular Weight
3494.916
Canonical SMILES
CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)CCc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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InChI
InChI=1S/C159H241N41O48/c1-18-20-21-22-29-45-117(208)166-60-33-32-42-100(137(228)170-72-119(210)179-99(43-34-61-167-158(161)162)136(227)173-75-126(221)222)185-153(244)127(82(7)8)197-146(237)107(64-81(5)6)188-145(236)111(68-94-70-169-98-41-31-30-40-97(94)98)186-135(226)88(15)178-155(246)129(84(11)19-2)199-147(238)109(65-91-36-25-23-26-37-91)189-142(233)105(54-59-124(217)218)184-141(232)101(44-35-62-168-159(163)164)181-134(225)87(14)176-132(223)86(13)177-140(231)104(51-55-116(160)207)180-120(211)73-171-139(230)103(53-58-123(215)216)183-143(234)106(63-80(3)4)187-144(235)108(67-93-46-49-96(206)50-47-93)190-150(241)113(76-201)193-152(243)115(78-203)194-154(245)128(83(9)10)198-149(240)112(69-125(219)220)191-151(242)114(77-202)195-157(248)131(90(17)205)200-148(239)110(66-92-38-27-24-28-39-92)192-156(247)130(89(16)204)196-121(212)74-172-138(229)102(52-57-122(213)214)182-133(224)85(12)175-118(209)56-48-95-71-165-79-174-95/h23-28,30-31,36-41,46-47,49-50,70-71,79-90,99-115,127-131,169,201-206H,18-22,29,32-35,42-45,48,51-69,72-78H2,1-17H3,(H2,160,207)(H,165,174)(H,166,208)(H,170,228)(H,171,230)(H,172,229)(H,173,227)(H,175,209)(H,176,223)(H,177,231)(H,178,246)(H,179,210)(H,180,211)(H,181,225)(H,182,224)(H,183,234)(H,184,232)(H,185,244)(H,186,226)(H,187,235)(H,188,236)(H,189,233)(H,190,241)(H,191,242)(H,192,247)(H,193,243)(H,194,245)(H,195,248)(H,196,212)(H,197,237)(H,198,240)(H,199,238)(H,200,239)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H4,161,162,167)(H4,163,164,168)/t84-,85-,86-,87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,127-,128-,129-,130-,131-/m0/s1
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InChIKey
UEXIQMZDZDNTHZ-UIUAOIANSA-N
Physicochemical Property
logP
-11.56926
Rotatable Bonds
117
Heavy Atom Count
248
Polar Areas
1421.34
Hydrogen Bond Donor Count
51
Hydrogen Bond Acceptor Count
46
Complexity
248

"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: 16136660
SID: 14891316
ChEMBL ID
CHEMBL437277
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
CL000051 BHK-21
 Cell Line Info 
Mesocricetus auratus (Golden hamster)  1
1
EC50 = 0.236 nM
 Bioactivity Info 
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   LI
   LO
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