General Information of the Compound
Compound ID
CP0566428
Compound Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]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]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-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]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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Structure
Formula
C185H285N51O60S
Molecular Weight
4215.679
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)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@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)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)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)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/C185H285N51O60S/c1-16-94(10)147(179(291)214-114(52-58-144(258)259)163(275)219-121(73-101-77-197-105-39-24-23-38-103(101)105)168(280)216-116(68-90(2)3)165(277)205-107(41-26-28-61-187)158(270)220-122(75-136(191)247)154(266)199-79-137(248)198-82-140(251)233-63-30-43-130(233)176(288)227-128(87-241)175(287)225-125(84-238)155(267)201-80-138(249)203-96(12)182(294)235-65-32-45-132(235)184(296)236-66-33-46-133(236)183(295)234-64-31-44-131(234)177(289)223-124(83-237)150(192)262)231-170(282)119(71-99-34-19-17-20-35-99)218-166(278)117(69-91(4)5)215-159(271)108(42-29-62-196-185(193)194)213-178(290)146(93(8)9)230-151(263)95(11)204-156(268)111(49-55-141(252)253)209-161(273)112(50-56-142(254)255)210-162(274)113(51-57-143(256)257)211-164(276)115(59-67-297-15)212-160(272)110(48-54-135(190)246)208-157(269)106(40-25-27-60-186)206-173(285)127(86-240)226-167(279)118(70-92(6)7)217-169(281)123(76-145(260)261)221-174(286)129(88-242)228-181(293)149(98(14)244)232-171(283)120(72-100-36-21-18-22-37-100)222-180(292)148(97(13)243)229-139(250)81-200-153(265)109(47-53-134(189)245)207-172(284)126(85-239)224-152(264)104(188)74-102-78-195-89-202-102/h17-24,34-39,77-78,89-98,104,106-133,146-149,197,237-244H,16,25-33,40-76,79-88,186-188H2,1-15H3,(H2,189,245)(H2,190,246)(H2,191,247)(H2,192,262)(H,195,202)(H,198,248)(H,199,266)(H,200,265)(H,201,267)(H,203,249)(H,204,268)(H,205,277)(H,206,285)(H,207,284)(H,208,269)(H,209,273)(H,210,274)(H,211,276)(H,212,272)(H,213,290)(H,214,291)(H,215,271)(H,216,280)(H,217,281)(H,218,278)(H,219,275)(H,220,270)(H,221,286)(H,222,292)(H,223,289)(H,224,264)(H,225,287)(H,226,279)(H,227,288)(H,228,293)(H,229,250)(H,230,263)(H,231,282)(H,232,283)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H4,193,194,196)/t94-,95-,96-,97+,98+,104-,106-,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-,133-,146-,147-,148-,149-/m0/s1
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InChIKey
UNDARRWVPTYAQB-VMDMDEMESA-N
Physicochemical Property
logP
-21.84273
Rotatable Bonds
135
Heavy Atom Count
297
Polar Areas
1775.77
Hydrogen Bond Donor Count
59
Hydrogen Bond Acceptor Count
61
Complexity
297

"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: 137650720
ChEMBL ID
CHEMBL4076828
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
 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 = 1.12 nM
 Bioactivity Info 
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