General Information of the Compound
Compound ID
CP0411782
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-fluorophenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
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Structure
Formula
C180H277FN52O54
Molecular Weight
4052.504
Canonical SMILES
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(O)=O
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InChI
InChI=1S/C180H277FN52O54/c1-17-91(12)141(186)170(280)214-114(27-18-19-61-182)174(284)232-67-25-33-130(232)168(278)211-111(53-58-137(246)247)146(256)204-94(15)173(283)231-66-24-32-129(231)167(277)200-82-135(243)205-109(52-57-136(244)245)151(261)225-125(80-140(252)253)156(266)203-93(14)145(255)228-128(84-235)175(285)233-68-26-34-131(233)169(279)212-113(55-60-139(250)251)153(263)210-112(54-59-138(248)249)154(264)215-116(70-87(4)5)158(268)223-123(78-133(184)241)163(273)208-105(28-20-62-196-177(187)188)148(258)219-120(74-98-39-47-103(238)48-40-98)161(271)220-119(73-97-37-45-102(237)46-38-97)155(265)202-92(13)144(254)227-127(83-234)166(276)218-115(69-86(2)3)157(267)207-106(29-21-63-197-178(189)190)149(259)222-122(77-101-81-195-85-201-101)162(272)221-121(75-99-41-49-104(239)50-42-99)160(270)216-117(71-88(6)7)159(269)224-124(79-134(185)242)164(274)217-118(72-89(8)9)165(275)229-142(90(10)11)171(281)230-143(95(16)236)172(282)213-108(31-23-65-199-180(193)194)147(257)209-110(51-56-132(183)240)152(262)206-107(30-22-64-198-179(191)192)150(260)226-126(176(286)287)76-96-35-43-100(181)44-36-96/h35-50,81,85-95,105-131,141-143,234-239H,17-34,51-80,82-84,182,186H2,1-16H3,(H2,183,240)(H2,184,241)(H2,185,242)(H,195,201)(H,200,277)(H,202,265)(H,203,266)(H,204,256)(H,205,243)(H,206,262)(H,207,267)(H,208,273)(H,209,257)(H,210,263)(H,211,278)(H,212,279)(H,213,282)(H,214,280)(H,215,264)(H,216,270)(H,217,274)(H,218,276)(H,219,258)(H,220,271)(H,221,272)(H,222,259)(H,223,268)(H,224,269)(H,225,261)(H,226,260)(H,227,254)(H,228,255)(H,229,275)(H,230,281)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t91-,92-,93-,94-,95+,105-,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-,141-,142-,143-/m0/s1
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InChIKey
JDJKUHVSQHHNHG-DQNUUZSMSA-N
Physicochemical Property
logP
-15.81692
Rotatable Bonds
129
Heavy Atom Count
287
Polar Areas
1736.7
Hydrogen Bond Donor Count
60
Hydrogen Bond Acceptor Count
55
Complexity
287

"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: 145984378
ChEMBL ID
CHEMBL4277590
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: PT01909, Neuropeptide Y receptor type 4
 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 > 1000 nM
 Bioactivity Info 
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