General Information of the Compound
Compound ID
CP0959614
Compound Name
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-6-[[(2S)-2-[[(2S)-1-[(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]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-21-[[(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]carbamoyl]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-15-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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Structure
Formula
C201H320N60O57S3
Molecular Weight
4585.335
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)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](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=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(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@@H](C)O)C(=O)N1)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/C201H320N60O57S3/c1-11-111(4)162(190(307)243-134(52-38-75-226-201(214)215)193(310)259-78-40-55-148(259)188(305)255-161(110(2)3)189(306)229-100-154(273)234-128(49-35-72-223-198(208)209)173(290)244-136(166(205)283)90-117-42-25-24-26-43-117)254-155(274)101-228-171(288)127(48-34-71-222-197(206)207)238-184(301)145-105-321-107-157(276)235-126(170(287)221-77-84-318-88-86-316-82-67-152(271)220-76-83-317-87-85-315-81-66-151(270)218-69-32-31-46-135(196(313)314)236-153(272)56-27-22-20-18-16-14-12-13-15-17-19-21-23-28-57-158(277)278)47-33-70-219-156(275)106-320-104-144(185(302)250-142(95-150(204)269)194(311)260-79-39-53-146(260)186(303)233-113(6)168(285)245-138(92-119-97-227-125-45-30-29-44-123(119)125)178(295)247-137(91-118-58-60-122(267)61-59-118)182(299)257-164(115(8)265)192(309)253-145)252-181(298)141(96-160(281)282)249-187(304)147-54-41-80-261(147)195(312)165(116(9)266)258-176(293)130(51-37-74-225-200(212)213)242-191(308)163(114(7)264)256-177(294)132(63-65-159(279)280)239-175(292)133(68-89-319-10)241-183(300)143(103-263)251-180(297)140(94-121-99-217-109-231-121)248-174(291)131(62-64-149(203)268)240-179(296)139(93-120-98-216-108-230-120)246-167(284)112(5)232-172(289)129(50-36-73-224-199(210)211)237-169(286)124(202)102-262/h24-26,29-30,42-45,58-61,97-99,108-116,124,126-148,161-165,227,262-267H,11-23,27-28,31-41,46-57,62-96,100-107,202H2,1-10H3,(H2,203,268)(H2,204,269)(H2,205,283)(H,216,230)(H,217,231)(H,218,270)(H,219,275)(H,220,271)(H,221,287)(H,228,288)(H,229,306)(H,232,289)(H,233,303)(H,234,273)(H,235,276)(H,236,272)(H,237,286)(H,238,301)(H,239,292)(H,240,296)(H,241,300)(H,242,308)(H,243,307)(H,244,290)(H,245,285)(H,246,284)(H,247,295)(H,248,291)(H,249,304)(H,250,302)(H,251,297)(H,252,298)(H,253,309)(H,254,274)(H,255,305)(H,256,294)(H,257,299)(H,258,293)(H,277,278)(H,279,280)(H,281,282)(H,313,314)(H4,206,207,222)(H4,208,209,223)(H4,210,211,224)(H4,212,213,225)(H4,214,215,226)/t111-,112-,113-,114+,115+,116+,124-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,161-,162-,163-,164-,165-/m0/s1
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InChIKey
BZHBBOHLXYWVCF-WQEKKXSQSA-N
Physicochemical Property
logP
-16.48795
Rotatable Bonds
139
Heavy Atom Count
321
Polar Areas
1866.67
Hydrogen Bond Donor Count
65
Hydrogen Bond Acceptor Count
64
Complexity
321

"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: 162645338
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 = 230 nM
 Bioactivity Info 
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