General Information of the Compound
Compound ID
CP0453768
Compound Name
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(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]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-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]-5-oxopentanoic acid
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Structure
Formula
C152H222N36O48
Molecular Weight
3321.652
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)[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(=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)=O
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InChI
InChI=1S/C152H222N36O48/c1-14-78(8)123(149(232)165-81(11)128(211)174-107(63-88-67-159-93-34-22-21-33-92(88)93)139(222)176-102(58-76(4)5)142(225)186-122(77(6)7)148(231)173-94(35-23-26-54-153)129(212)161-70-121(207)208)187-143(226)105(59-84-29-17-15-18-30-84)178-135(218)100(49-53-118(201)202)171-132(215)95(36-24-27-55-154)167-127(210)80(10)163-126(209)79(9)164-131(214)98(47-51-115(157)197)170-134(217)99(48-52-117(199)200)172-140(223)108(65-119(203)204)180-136(219)101(57-75(2)3)175-137(220)103(61-86-38-42-90(194)43-39-86)177-133(216)96(37-25-28-56-155)168-146(229)112(72-190)183-138(221)104(62-87-40-44-91(195)45-41-87)179-141(224)109(66-120(205)206)181-147(230)113(73-191)184-151(234)125(83(13)193)188-144(227)106(60-85-31-19-16-20-32-85)182-150(233)124(82(12)192)185-116(198)69-160-130(213)97(46-50-114(156)196)169-145(228)111(71-189)166-110(152(235)236)64-89-68-158-74-162-89/h15-22,29-34,38-45,67-68,74-83,94-113,122-125,159,166,189-195H,14,23-28,35-37,46-66,69-73,153-155H2,1-13H3,(H2,156,196)(H2,157,197)(H,158,162)(H,160,213)(H,161,212)(H,163,209)(H,164,214)(H,165,232)(H,167,210)(H,168,229)(H,169,228)(H,170,217)(H,171,215)(H,172,223)(H,173,231)(H,174,211)(H,175,220)(H,176,222)(H,177,216)(H,178,218)(H,179,224)(H,180,219)(H,181,230)(H,182,233)(H,183,221)(H,184,234)(H,185,198)(H,186,225)(H,187,226)(H,188,227)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,235,236)/t78-,79-,80-,81-,82+,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-/m0/s1
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InChIKey
GBXFOIBVTUWCEE-FXOIGMBDSA-N
Physicochemical Property
logP
-11.9039
Rotatable Bonds
110
Heavy Atom Count
236
Polar Areas
1371.85
Hydrogen Bond Donor Count
48
Hydrogen Bond Acceptor Count
47
Complexity
236

"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: 49864564
ChEMBL ID
CHEMBL1222086
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 = 0.47 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 = 0.015 nM
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