General Information of the Compound
Compound ID
CP0389177
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-hydroxyphenyl)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]-methylamino]-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
C181H280N52O55
Molecular Weight
4064.54
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)[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(O)cc1)C(O)=O
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InChI
InChI=1S/C181H280N52O55/c1-18-92(12)142(186)171(281)214-115(28-19-20-62-182)174(284)232-68-26-34-131(232)169(279)211-112(54-59-138(247)248)147(257)204-95(15)173(283)231-67-25-33-130(231)168(278)200-83-136(244)205-110(53-58-137(245)246)152(262)225-126(81-141(253)254)157(267)203-94(14)146(256)228-129(85-235)175(285)233-69-27-35-132(233)170(280)212-114(56-61-140(251)252)154(264)210-113(55-60-139(249)250)155(265)215-117(71-88(4)5)159(269)223-124(79-134(184)242)164(274)208-106(29-21-63-196-178(187)188)149(259)219-121(75-98-38-46-103(238)47-39-98)162(272)220-120(74-97-36-44-102(237)45-37-97)156(266)202-93(13)145(255)227-128(84-234)167(277)218-116(70-87(2)3)158(268)207-107(30-22-64-197-179(189)190)150(260)222-123(78-101-82-195-86-201-101)163(273)221-122(76-99-40-48-104(239)49-41-99)161(271)216-118(72-89(6)7)160(270)224-125(80-135(185)243)165(275)217-119(73-90(8)9)166(276)229-143(91(10)11)176(286)230(17)144(96(16)236)172(282)213-109(32-24-66-199-181(193)194)148(258)209-111(52-57-133(183)241)153(263)206-108(31-23-65-198-180(191)192)151(261)226-127(177(287)288)77-100-42-50-105(240)51-43-100/h36-51,82,86-96,106-132,142-144,234-240H,18-35,52-81,83-85,182,186H2,1-17H3,(H2,183,241)(H2,184,242)(H2,185,243)(H,195,201)(H,200,278)(H,202,266)(H,203,267)(H,204,257)(H,205,244)(H,206,263)(H,207,268)(H,208,274)(H,209,258)(H,210,264)(H,211,279)(H,212,280)(H,213,282)(H,214,281)(H,215,265)(H,216,271)(H,217,275)(H,218,277)(H,219,259)(H,220,272)(H,221,273)(H,222,260)(H,223,269)(H,224,270)(H,225,262)(H,226,261)(H,227,255)(H,228,256)(H,229,276)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,287,288)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t92-,93-,94-,95-,96+,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-,142-,143-,144-/m0/s1
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InChIKey
LJWQJIJAFSXBTK-GONAQTSYSA-N
Physicochemical Property
logP
-15.90822
Rotatable Bonds
129
Heavy Atom Count
288
Polar Areas
1748.14
Hydrogen Bond Donor Count
60
Hydrogen Bond Acceptor Count
56
Complexity
288

"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: 145986539
ChEMBL ID
CHEMBL4293564
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