General Information of the Compound
Compound ID
CP0071758
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)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-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-[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid
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Structure
Formula
C149H226N40O45
Molecular Weight
3297.682
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)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)CCNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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InChI
InChI=1S/C149H226N40O45/c1-16-77(10)120(146(232)167-80(13)126(212)175-104(61-86-64-160-91-35-24-23-34-89(86)91)136(222)177-100(57-74(4)5)137(223)186-118(75(6)7)144(230)174-93(36-25-27-52-150)128(214)161-66-111(198)168-92(123(154)209)38-29-54-159-149(155)156)188-138(224)102(58-83-30-19-17-20-31-83)178-133(219)98(46-50-116(205)206)173-132(218)94(37-26-28-53-151)171-125(211)79(12)165-124(210)78(11)166-131(217)97(43-47-109(153)196)170-112(199)67-162-130(216)96(45-49-115(203)204)172-134(220)99(56-73(2)3)176-135(221)101(60-85-39-41-88(195)42-40-85)179-141(227)106(69-190)182-143(229)108(71-192)183-145(231)119(76(8)9)187-140(226)105(63-117(207)208)180-142(228)107(70-191)184-148(234)122(82(15)194)189-139(225)103(59-84-32-21-18-22-33-84)181-147(233)121(81(14)193)185-113(200)68-163-129(215)95(44-48-114(201)202)169-110(197)51-55-158-127(213)90(152)62-87-65-157-72-164-87/h17-24,30-35,39-42,64-65,72-82,90,92-108,118-122,160,190-195H,16,25-29,36-38,43-63,66-71,150-152H2,1-15H3,(H2,153,196)(H2,154,209)(H,157,164)(H,158,213)(H,161,214)(H,162,216)(H,163,215)(H,165,210)(H,166,217)(H,167,232)(H,168,198)(H,169,197)(H,170,199)(H,171,211)(H,172,220)(H,173,218)(H,174,230)(H,175,212)(H,176,221)(H,177,222)(H,178,219)(H,179,227)(H,180,228)(H,181,233)(H,182,229)(H,183,231)(H,184,234)(H,185,200)(H,186,223)(H,187,226)(H,188,224)(H,189,225)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,155,156,159)/t77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-,122-/m0/s1
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InChIKey
ZSQXTAHTQPUIFC-WDOXRSBNSA-N
Physicochemical Property
logP
-13.99823
Rotatable Bonds
109
Heavy Atom Count
234
Polar Areas
1385.09
Hydrogen Bond Donor Count
49
Hydrogen Bond Acceptor Count
46
Complexity
234

"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: 127027153
ChEMBL ID
CHEMBL3770062
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)  1
1
EC50 = 0.0329 nM
 Bioactivity Info 
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