General Information of the Compound
Compound ID
CP0967030
Compound Name
18-[[(1R)-5-[3-[2-[2-[3-[2-[2-[[(3S,6S,9S,12R,21R,27R,30S,33S,36S)-12-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(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]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-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-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-21-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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Structure
Formula
C195H318N60O56S3
Molecular Weight
4495.254
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=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)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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InChI
InChI=1S/C195H318N60O56S3/c1-13-107(5)156(184(300)238-129(54-41-72-220-195(208)209)188(304)254-75-43-56-141(254)181(297)249-155(106(3)4)182(298)223-95-148(267)230-123(51-38-69-217-192(202)203)168(284)239-131(161(199)277)86-114-44-28-27-29-45-114)248-149(268)97-222-166(282)122(50-37-68-216-191(200)201)229-147(266)96-224-183(299)158(111(9)258)251-179(295)139-101-314-103-151(270)231-121(165(281)215-74-80-311-84-82-309-78-64-145(264)214-73-79-310-83-81-308-77-63-144(263)212-66-35-34-48-130(190(306)307)232-146(265)57-30-25-23-21-19-17-15-16-18-20-22-24-26-31-58-152(271)272)49-36-67-213-150(269)102-313-100-138(178(294)243-135(91-154(275)276)176(292)250-157(108(6)14-2)185(301)244-136(90-143(198)262)189(305)255-76-42-55-140(255)180(296)228-110(8)163(279)240-132(173(289)246-139)87-115-92-221-120-47-33-32-46-118(115)120)247-187(303)160(113(11)260)252-171(287)125(53-40-71-219-194(206)207)237-186(302)159(112(10)259)253-172(288)127(60-62-153(273)274)234-170(286)128(65-85-312-12)236-177(293)137(99-257)245-175(291)134(89-117-94-211-105-226-117)242-169(285)126(59-61-142(197)261)235-174(290)133(88-116-93-210-104-225-116)241-162(278)109(7)227-167(283)124(52-39-70-218-193(204)205)233-164(280)119(196)98-256/h27-29,32-33,44-47,92-94,104-113,119,121-141,155-160,221,256-260H,13-26,30-31,34-43,48-91,95-103,196H2,1-12H3,(H2,197,261)(H2,198,262)(H2,199,277)(H,210,225)(H,211,226)(H,212,263)(H,213,269)(H,214,264)(H,215,281)(H,222,282)(H,223,298)(H,224,299)(H,227,283)(H,228,296)(H,229,266)(H,230,267)(H,231,270)(H,232,265)(H,233,280)(H,234,286)(H,235,290)(H,236,293)(H,237,302)(H,238,300)(H,239,284)(H,240,279)(H,241,278)(H,242,285)(H,243,294)(H,244,301)(H,245,291)(H,246,289)(H,247,303)(H,248,268)(H,249,297)(H,250,292)(H,251,295)(H,252,287)(H,253,288)(H,271,272)(H,273,274)(H,275,276)(H,306,307)(H4,200,201,216)(H4,202,203,217)(H4,204,205,218)(H4,206,207,219)(H4,208,209,220)/t107-,108-,109-,110-,111+,112+,113+,119-,121+,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,155-,156-,157-,158-,159-,160-/m0/s1
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InChIKey
GYEYSGHFZYJHJC-FJUYCZTDSA-N
Physicochemical Property
logP
-17.26495
Rotatable Bonds
140
Heavy Atom Count
314
Polar Areas
1855.23
Hydrogen Bond Donor Count
65
Hydrogen Bond Acceptor Count
63
Complexity
314

"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: 162665268
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 = 1500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS