General Information of the Compound
Compound ID
CP0959611
Compound Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[[(3S,6S,9S,12R,21R,27R,30S,33S,36S)-27-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-9-(carboxymethyl)-30-(1H-indol-3-ylmethyl)-33-methyl-6-[(1S)-1-methylpropyl]-2,5,8,11,16,23,29,32,35-nonaoxo-21-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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Formula
C184H301N59O51S3
Molecular Weight
4251.995
Canonical SMILES
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)CSCC(=O)N1
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InChI
InChI=1S/C184H301N59O51S3/c1-14-17-18-19-20-21-22-23-24-25-29-52-136(251)202-65-71-292-76-77-293-72-66-203-137(252)57-70-291-74-75-294-73-67-204-155(266)114-44-32-59-201-141(256)95-296-93-130(235-177(288)150(106(12)248)240-161(272)118(48-36-63-208-183(195)196)225-176(287)149(105(11)247)241-162(273)120(54-56-143(258)259)222-160(271)121(58-78-295-13)224-167(278)129(92-245)233-165(276)126(82-110-87-200-98-215-110)230-159(270)119(53-55-134(186)249)223-164(275)125(81-109-86-199-97-214-109)229-152(263)102(8)216-157(268)117(47-35-62-207-182(193)194)221-154(265)112(185)91-244)168(279)231-127(84-144(260)261)166(277)238-147(101(7)16-3)175(286)232-128(83-135(187)250)179(290)243-69-38-50-132(243)170(281)217-103(9)153(264)228-124(80-108-85-210-113-43-31-30-42-111(108)113)163(274)234-131(94-297-96-142(257)220-114)169(280)239-148(104(10)246)173(284)213-89-138(253)218-115(45-33-60-205-180(189)190)156(267)211-90-140(255)236-146(100(6)15-2)174(285)226-122(49-37-64-209-184(197)198)178(289)242-68-39-51-133(242)171(282)237-145(99(4)5)172(283)212-88-139(254)219-116(46-34-61-206-181(191)192)158(269)227-123(151(188)262)79-107-40-27-26-28-41-107/h26-28,30-31,40-43,85-87,97-106,112,114-133,145-150,210,244-248H,14-25,29,32-39,44-84,88-96,185H2,1-13H3,(H2,186,249)(H2,187,250)(H2,188,262)(H,199,214)(H,200,215)(H,201,256)(H,202,251)(H,203,252)(H,204,266)(H,211,267)(H,212,283)(H,213,284)(H,216,268)(H,217,281)(H,218,253)(H,219,254)(H,220,257)(H,221,265)(H,222,271)(H,223,275)(H,224,278)(H,225,287)(H,226,285)(H,227,269)(H,228,264)(H,229,263)(H,230,270)(H,231,279)(H,232,286)(H,233,276)(H,234,274)(H,235,288)(H,236,255)(H,237,282)(H,238,277)(H,239,280)(H,240,272)(H,241,273)(H,258,259)(H,260,261)(H4,189,190,205)(H4,191,192,206)(H4,193,194,207)(H4,195,196,208)(H4,197,198,209)/t100-,101-,102-,103-,104+,105+,106+,112-,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,145-,146-,147-,148-,149-,150-/m0/s1
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InChIKey
NYSJVQRKVUDTDH-YMIACHLBSA-N
Physicochemical Property
logP
-18.01985
Rotatable Bonds
128
Heavy Atom Count
297
Polar Areas
1751.53
Hydrogen Bond Donor Count
62
Hydrogen Bond Acceptor Count
60
Complexity
297

"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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ChEMBL ID
CHEMBL4783306
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: PT04992, Prolactin-releasing peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 17 nM
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