General Information of the Compound
Compound ID
CP0446800
Compound Name
(4S)-4-[[(2S)-2-[[(2S)-6-amino-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-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(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-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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Structure
Formula
C184H286N52O57
Molecular Weight
4138.619
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)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](CCCCN)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](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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InChI
InChI=1S/C184H286N52O57/c1-18-94(8)144(174(286)213-115(56-61-141(253)254)160(272)218-121(75-102-79-197-106-43-26-25-42-104(102)106)163(275)216-118(72-93(6)7)171(283)232-183(14,15)180(292)205-95(9)148(260)199-81-136(247)198-84-139(250)233-66-34-48-129(233)172(284)225-127(88-240)170(282)223-125(86-238)152(264)201-82-137(248)203-97(11)177(289)235-68-36-50-131(235)179(291)236-69-37-51-132(236)178(290)234-67-35-49-130(234)173(285)222-124(85-237)147(192)259)229-166(278)119(73-100-38-21-19-22-39-100)217-161(273)116(70-91(2)3)214-155(267)107(44-27-30-62-185)206-149(261)96(10)204-153(265)110(47-33-65-196-182(193)194)208-158(270)113(54-59-135(191)246)211-159(271)114(55-60-140(251)252)212-164(276)122(77-142(255)256)219-156(268)109(46-29-32-64-187)207-157(269)112(53-58-134(190)245)210-154(266)108(45-28-31-63-186)209-168(280)126(87-239)224-162(274)117(71-92(4)5)215-165(277)123(78-143(257)258)220-169(281)128(89-241)226-176(288)146(99(13)243)230-167(279)120(74-101-40-23-20-24-41-101)221-175(287)145(98(12)242)228-138(249)83-200-151(263)111(52-57-133(189)244)227-181(293)184(16,17)231-150(262)105(188)76-103-80-195-90-202-103/h19-26,38-43,79-80,90-99,105,107-132,144-146,197,237-243H,18,27-37,44-78,81-89,185-188H2,1-17H3,(H2,189,244)(H2,190,245)(H2,191,246)(H2,192,259)(H,195,202)(H,198,247)(H,199,260)(H,200,263)(H,201,264)(H,203,248)(H,204,265)(H,205,292)(H,206,261)(H,207,269)(H,208,270)(H,209,280)(H,210,266)(H,211,271)(H,212,276)(H,213,286)(H,214,267)(H,215,277)(H,216,275)(H,217,273)(H,218,272)(H,219,268)(H,220,281)(H,221,287)(H,222,285)(H,223,282)(H,224,274)(H,225,284)(H,226,288)(H,227,293)(H,228,249)(H,229,278)(H,230,279)(H,231,262)(H,232,283)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H4,193,194,196)/t94-,95-,96-,97-,98+,99+,105-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,144-,145-,146-/m0/s1
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InChIKey
YXVPZXJPVYCMMG-HIXWXFOZSA-N
Physicochemical Property
logP
-21.14003
Rotatable Bonds
131
Heavy Atom Count
293
Polar Areas
1744.26
Hydrogen Bond Donor Count
58
Hydrogen Bond Acceptor Count
59
Complexity
293

"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: 145962263
ChEMBL ID
CHEMBL4130044
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: PT02242, Gastric inhibitory polypeptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 177 nM
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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 = 42.9 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 = 0.0525 nM
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