General Information of the Compound
Compound ID
CP0394393
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-[[(3S)-7-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxoheptan-3-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
C182H282N52O55
Molecular Weight
4078.567
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](CCCCNC(N)=N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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InChI
InChI=1S/C182H282N52O55/c1-17-93(12)144(187)172(282)216-116(29-18-20-62-183)176(286)233-68-26-34-132(233)170(280)213-113(54-59-140(249)250)149(259)205-96(15)175(285)232-67-25-33-131(232)169(279)201-84-138(246)207-111(53-58-139(247)248)154(264)227-127(82-143(255)256)158(268)204-95(14)148(258)229-130(86-236)177(287)234-69-27-35-133(234)171(281)214-115(56-61-142(253)254)155(265)212-114(55-60-141(251)252)156(266)217-118(71-89(4)5)160(270)225-125(80-135(185)243)165(275)210-108(30-22-64-198-180(190)191)152(262)221-122(75-99-38-46-105(239)47-39-99)163(273)222-121(74-98-36-44-104(238)45-37-98)157(267)203-94(13)147(257)228-129(85-235)168(278)220-117(70-88(2)3)159(269)209-109(31-23-65-199-181(192)193)153(263)224-124(78-103-83-196-87-202-103)164(274)223-123(76-100-40-48-106(240)49-41-100)162(272)218-119(72-90(6)7)161(271)226-126(81-136(186)244)166(276)219-120(73-91(8)9)167(277)230-145(92(10)11)173(283)231-146(97(16)237)174(284)215-110(32-24-66-200-182(194)195)151(261)211-112(52-57-134(184)242)150(260)206-102(28-19-21-63-197-179(188)189)79-137(245)208-128(178(288)289)77-101-42-50-107(241)51-43-101/h36-51,83,87-97,102,108-133,144-146,235-241H,17-35,52-82,84-86,183,187H2,1-16H3,(H2,184,242)(H2,185,243)(H2,186,244)(H,196,202)(H,201,279)(H,203,267)(H,204,268)(H,205,259)(H,206,260)(H,207,246)(H,208,245)(H,209,269)(H,210,275)(H,211,261)(H,212,265)(H,213,280)(H,214,281)(H,215,284)(H,216,282)(H,217,266)(H,218,272)(H,219,276)(H,220,278)(H,221,262)(H,222,273)(H,223,274)(H,224,263)(H,225,270)(H,226,271)(H,227,264)(H,228,257)(H,229,258)(H,230,277)(H,231,283)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,288,289)(H4,188,189,197)(H4,190,191,198)(H4,192,193,199)(H4,194,195,200)/t93-,94-,95-,96-,97+,102-,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-,144-,145-,146-/m0/s1
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InChIKey
GMZBOAUAOYVNQD-IRFJEKEFSA-N
Physicochemical Property
logP
-15.47022
Rotatable Bonds
131
Heavy Atom Count
289
Polar Areas
1756.93
Hydrogen Bond Donor Count
61
Hydrogen Bond Acceptor Count
56
Complexity
289

"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: 145987289
ChEMBL ID
CHEMBL4289416
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: PT02259, Neuropeptide Y receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21
 Cell Line Info 
Mesocricetus auratus (Golden hamster)  1
1
Ki > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS