General Information of the Compound
Compound ID
CP0959615
Compound Name
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-3-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[2-[[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]amino]-2-oxo-ethyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-24-[[(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]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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Structure
Formula
C200H324N58O57S2
Molecular Weight
4517.275
Canonical SMILES
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](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)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](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](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)CC(=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)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
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InChI
InChI=1S/C200H324N58O57S2/c1-13-16-50-129-174(289)238-133(67-69-159(278)279)177(292)256-165(116(11)262)191(306)240-131(56-42-77-223-199(211)212)176(291)255-166(117(12)263)192(307)250-144(106-317-108-157(275)234-127(171(286)219-80-86-315-90-88-313-84-71-150(268)218-79-85-314-89-87-312-83-70-149(267)216-72-37-36-52-135(195(310)311)235-151(269)60-32-27-25-23-21-19-17-18-20-22-24-26-28-33-61-158(276)277)53-39-73-217-156(274)107-316-105-143(184(299)248-142(104-260)182(297)237-129)249-175(290)132(66-68-147(202)265)239-179(294)139(94-122-99-215-109-229-122)244-168(283)113(8)230-172(287)130(55-41-76-222-198(209)210)236-170(285)125(201)103-259)183(298)246-140(97-160(280)281)181(296)253-163(112(7)15-3)190(305)247-141(96-148(203)266)194(309)258-82-44-58-145(258)185(300)231-114(9)169(284)243-138(93-120-98-225-126-51-35-34-49-124(120)126)178(293)245-137(92-119-62-64-123(264)65-63-119)180(295)254-164(115(10)261)188(303)228-101-153(271)232-121(48-38-74-220-196(205)206)95-152(270)226-100-155(273)251-162(111(6)14-2)189(304)241-134(57-43-78-224-200(213)214)193(308)257-81-45-59-146(257)186(301)252-161(110(4)5)187(302)227-102-154(272)233-128(54-40-75-221-197(207)208)173(288)242-136(167(204)282)91-118-46-30-29-31-47-118/h29-31,34-35,46-47,49,51,62-65,98-99,109-117,121,125,127-146,161-166,225,259-264H,13-28,32-33,36-45,48,50,52-61,66-97,100-108,201H2,1-12H3,(H2,202,265)(H2,203,266)(H2,204,282)(H,215,229)(H,216,267)(H,217,274)(H,218,268)(H,219,286)(H,226,270)(H,227,302)(H,228,303)(H,230,287)(H,231,300)(H,232,271)(H,233,272)(H,234,275)(H,235,269)(H,236,285)(H,237,297)(H,238,289)(H,239,294)(H,240,306)(H,241,304)(H,242,288)(H,243,284)(H,244,283)(H,245,293)(H,246,298)(H,247,305)(H,248,299)(H,249,290)(H,250,307)(H,251,273)(H,252,301)(H,253,296)(H,254,295)(H,255,291)(H,256,292)(H,276,277)(H,278,279)(H,280,281)(H,310,311)(H4,205,206,220)(H4,207,208,221)(H4,209,210,222)(H4,211,212,223)(H4,213,214,224)/t111-,112-,113-,114-,115+,116+,117+,121-,125-,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,161-,162-,163-,164-,165-,166-/m0/s1
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InChIKey
OUPXKWPLAASNME-MGHSYVOWSA-N
Physicochemical Property
logP
-15.45525
Rotatable Bonds
140
Heavy Atom Count
317
Polar Areas
1846.78
Hydrogen Bond Donor Count
65
Hydrogen Bond Acceptor Count
62
Complexity
317

"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: 162665902
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 81 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS