General Information of the Compound
Compound ID
CP0488927
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-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-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-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-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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Structure
Formula
C154H228N42O48S
Molecular Weight
3467.831
Canonical SMILES
CSCC[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](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
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InChI
InChI=1S/C154H228N42O48S/c1-74(2)55-99(135(226)179-98(49-54-245-12)134(225)186-106(63-115(158)206)145(236)195-122(79(9)200)125(159)216)182-139(230)105(61-86-67-167-91-32-20-19-31-90(86)91)180-127(218)78(8)171-149(240)121(76(5)6)194-143(234)103(57-82-27-15-13-16-28-82)185-141(232)108(65-119(212)213)187-131(222)92(33-21-23-50-155)173-126(217)77(7)170-129(220)94(35-25-52-165-153(160)161)174-130(221)95(36-26-53-166-154(162)163)175-133(224)97(46-48-117(208)209)178-140(231)107(64-118(210)211)188-136(227)100(56-75(3)4)181-137(228)101(59-84-37-41-88(203)42-38-84)183-132(223)93(34-22-24-51-156)176-147(238)112(71-198)191-138(229)102(60-85-39-43-89(204)44-40-85)184-142(233)109(66-120(214)215)189-148(239)113(72-199)192-151(242)124(81(11)202)196-144(235)104(58-83-29-17-14-18-30-83)190-150(241)123(80(10)201)193-116(207)69-168-128(219)96(45-47-114(157)205)177-146(237)111(70-197)172-110(152(243)244)62-87-68-164-73-169-87/h13-20,27-32,37-44,67-68,73-81,92-113,121-124,167,172,197-204H,21-26,33-36,45-66,69-72,155-156H2,1-12H3,(H2,157,205)(H2,158,206)(H2,159,216)(H,164,169)(H,168,219)(H,170,220)(H,171,240)(H,173,217)(H,174,221)(H,175,224)(H,176,238)(H,177,237)(H,178,231)(H,179,226)(H,180,218)(H,181,228)(H,182,230)(H,183,223)(H,184,233)(H,185,232)(H,186,225)(H,187,222)(H,188,227)(H,189,239)(H,190,241)(H,191,229)(H,192,242)(H,193,207)(H,194,234)(H,195,236)(H,196,235)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,243,244)(H4,160,161,165)(H4,162,163,166)/t77-,78-,79+,80+,81+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-,122-,123-,124-/m0/s1
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InChIKey
SOWAJVGQOOZSQE-LQSCTVPUSA-N
Physicochemical Property
logP
-15.8687
Rotatable Bonds
114
Heavy Atom Count
245
Polar Areas
1500.65
Hydrogen Bond Donor Count
52
Hydrogen Bond Acceptor Count
50
Complexity
245

"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: 49864570
ChEMBL ID
CHEMBL1222092
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 = 0.08 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 = 0.087 nM
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