General Information of the Compound
Compound ID
CP0451105
Compound Name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(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)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-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]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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Structure
Formula
C166H264N58O44S2
Molecular Weight
3840.434
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)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(O)cc1)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)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(O)cc1)C(N)=O
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InChI
InChI=1S/C166H264N58O44S2/c1-77(2)57-109(143(251)215-117(67-125(169)237)149(257)209-111(59-79(5)6)151(259)221-127(81(9)10)157(265)223-129(85(15)227)159(267)203-103(29-23-55-191-165(181)182)135(243)201-105(47-49-123(167)235)141(249)197-99(25-19-51-187-161(173)174)137(245)205-107(131(171)239)61-89-31-39-95(231)40-32-89)207-145(253)113(63-91-35-43-97(233)44-36-91)211-147(255)115(65-93-69-185-75-193-93)213-139(247)101(27-21-53-189-163(177)178)199-155(263)121(219-153(261)119(71-225)217-133(241)83(13)195-87(17)229)73-269-270-74-122(220-154(262)120(72-226)218-134(242)84(14)196-88(18)230)156(264)200-102(28-22-54-190-164(179)180)140(248)214-116(66-94-70-186-76-194-94)148(256)212-114(64-92-37-45-98(234)46-38-92)146(254)208-110(58-78(3)4)144(252)216-118(68-126(170)238)150(258)210-112(60-80(7)8)152(260)222-128(82(11)12)158(266)224-130(86(16)228)160(268)204-104(30-24-56-192-166(183)184)136(244)202-106(48-50-124(168)236)142(250)198-100(26-20-52-188-162(175)176)138(246)206-108(132(172)240)62-90-33-41-96(232)42-34-90/h31-46,69-70,75-86,99-122,127-130,225-228,231-234H,19-30,47-68,71-74H2,1-18H3,(H2,167,235)(H2,168,236)(H2,169,237)(H2,170,238)(H2,171,239)(H2,172,240)(H,185,193)(H,186,194)(H,195,229)(H,196,230)(H,197,249)(H,198,250)(H,199,263)(H,200,264)(H,201,243)(H,202,244)(H,203,267)(H,204,268)(H,205,245)(H,206,246)(H,207,253)(H,208,254)(H,209,257)(H,210,258)(H,211,255)(H,212,256)(H,213,247)(H,214,248)(H,215,251)(H,216,252)(H,217,241)(H,218,242)(H,219,261)(H,220,262)(H,221,259)(H,222,260)(H,223,265)(H,224,266)(H4,173,174,187)(H4,175,176,188)(H4,177,178,189)(H4,179,180,190)(H4,181,182,191)(H4,183,184,192)/t83-,84-,85+,86+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122+,127-,128-,129-,130-/m0/s1
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InChIKey
ZRMQLKNNWJDFPQ-KHVZTQHLSA-N
Physicochemical Property
logP
-18.20918
Rotatable Bonds
125
Heavy Atom Count
270
Polar Areas
1722.14
Hydrogen Bond Donor Count
64
Hydrogen Bond Acceptor Count
54
Complexity
270

"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: 44342972
ChEMBL ID
CHEMBL441007
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
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 110 nM
 Bioactivity Info 
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