General Information of the Compound
Compound ID
CP0437261
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]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]-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]-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-oxopentanoic acid
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Structure
Formula
C195H308N58O60S2
Molecular Weight
4489.089
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](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)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/C195H308N58O60S2/c1-18-98(10)152(186(307)232-121(56-62-149(273)274)169(290)237-129(80-106-85-214-110-42-26-25-41-108(106)110)175(296)234-124(75-94(2)3)172(293)229-123(64-74-315-17)171(292)239-131(83-143(202)264)180(301)250-154(102(14)259)188(309)231-113(44-28-30-66-197)163(284)221-114(46-32-68-212-194(206)207)164(285)238-130(82-142(201)263)176(297)220-111(45-31-67-211-193(204)205)159(280)215-87-144(265)218-100(12)190(311)252-71-35-49-138(252)192(313)253-72-36-50-139(253)191(312)251-70-34-48-137(251)184(305)242-133(89-254)156(203)277)248-178(299)127(78-104-37-21-19-22-38-104)236-173(294)125(76-95(4)5)233-165(286)115(47-33-69-213-195(208)209)230-185(306)151(97(8)9)247-157(278)99(11)219-161(282)118(53-59-146(267)268)225-167(288)119(54-60-147(269)270)226-168(289)120(55-61-148(271)272)227-170(291)122(63-73-314-16)228-166(287)117(52-58-141(200)262)224-162(283)112(43-27-29-65-196)222-182(303)135(91-256)244-174(295)126(77-96(6)7)235-177(298)132(84-150(275)276)240-183(304)136(92-257)245-189(310)155(103(15)260)249-179(300)128(79-105-39-23-20-24-40-105)241-187(308)153(101(13)258)246-145(266)88-216-160(281)116(51-57-140(199)261)223-181(302)134(90-255)243-158(279)109(198)81-107-86-210-93-217-107/h19-26,37-42,85-86,93-103,109,111-139,151-155,214,254-260H,18,27-36,43-84,87-92,196-198H2,1-17H3,(H2,199,261)(H2,200,262)(H2,201,263)(H2,202,264)(H2,203,277)(H,210,217)(H,215,280)(H,216,281)(H,218,265)(H,219,282)(H,220,297)(H,221,284)(H,222,303)(H,223,302)(H,224,283)(H,225,288)(H,226,289)(H,227,291)(H,228,287)(H,229,293)(H,230,306)(H,231,309)(H,232,307)(H,233,286)(H,234,296)(H,235,298)(H,236,294)(H,237,290)(H,238,285)(H,239,292)(H,240,304)(H,241,308)(H,242,305)(H,243,279)(H,244,295)(H,245,310)(H,246,266)(H,247,278)(H,248,299)(H,249,300)(H,250,301)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H4,204,205,211)(H4,206,207,212)(H4,208,209,213)/t98-,99-,100-,101+,102+,103+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,151-,152-,153-,154-,155-/m0/s1
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InChIKey
HIALMOPETFJDKR-VZWAHKEYSA-N
Physicochemical Property
logP
-22.06049
Rotatable Bonds
148
Heavy Atom Count
315
Polar Areas
1931.22
Hydrogen Bond Donor Count
66
Hydrogen Bond Acceptor Count
64
Complexity
315

"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: 137638423
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 = 1.24 nM
 Bioactivity Info 
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