General Information of the Compound
Compound ID
CP0966488
Compound Name
18-[[(1R)-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-[[(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]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]-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-18-(2-methylsulfanylethyl)-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
    Show/Hide
Structure
Formula
C198H320N58O57S3
Molecular Weight
4521.288
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](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)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](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(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)CC)[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
    Show/Hide
InChI
InChI=1S/C198H320N58O57S3/c1-13-109(5)159(187(302)239-132(54-41-76-222-198(211)212)191(306)255-79-43-56-144(255)184(299)250-158(108(3)4)185(300)225-98-151(269)231-126(51-38-73-219-195(205)206)171(286)240-134(164(202)279)90-116-44-28-27-29-45-116)249-152(270)100-224-169(284)125(50-37-72-218-194(203)204)230-150(268)99-226-186(301)161(113(9)259)252-178(293)135(91-117-59-61-120(262)62-60-117)243-176(291)136(92-118-96-223-123-47-33-32-46-121(118)123)241-166(281)112(8)229-183(298)143-55-42-80-256(143)192(307)139(94-146(201)264)245-188(303)160(110(6)14-2)251-179(294)138(95-157(277)278)244-181(296)142-104-316-106-154(272)232-124(168(283)217-78-84-313-88-86-311-82-68-148(266)216-77-83-312-87-85-310-81-67-147(265)214-70-35-34-48-133(193(308)309)233-149(267)57-30-25-23-21-19-17-15-16-18-20-22-24-26-31-58-155(273)274)49-36-71-215-153(271)105-315-103-141(247-172(287)129(63-65-145(200)263)236-177(292)137(93-119-97-213-107-227-119)242-165(280)111(7)228-170(285)127(52-39-74-220-196(207)208)234-167(282)122(199)101-257)182(297)246-140(102-258)180(295)237-131(69-89-314-12)173(288)235-130(64-66-156(275)276)175(290)254-162(114(10)260)189(304)238-128(53-40-75-221-197(209)210)174(289)253-163(115(11)261)190(305)248-142/h27-29,32-33,44-47,59-62,96-97,107-115,122,124-144,158-163,223,257-262H,13-26,30-31,34-43,48-58,63-95,98-106,199H2,1-12H3,(H2,200,263)(H2,201,264)(H2,202,279)(H,213,227)(H,214,265)(H,215,271)(H,216,266)(H,217,283)(H,224,284)(H,225,300)(H,226,301)(H,228,285)(H,229,298)(H,230,268)(H,231,269)(H,232,272)(H,233,267)(H,234,282)(H,235,288)(H,236,292)(H,237,295)(H,238,304)(H,239,302)(H,240,286)(H,241,281)(H,242,280)(H,243,291)(H,244,296)(H,245,303)(H,246,297)(H,247,287)(H,248,305)(H,249,270)(H,250,299)(H,251,294)(H,252,293)(H,253,289)(H,254,290)(H,273,274)(H,275,276)(H,277,278)(H,308,309)(H4,203,204,218)(H4,205,206,219)(H4,207,208,220)(H4,209,210,221)(H4,211,212,222)/t109-,110-,111-,112-,113+,114+,115+,122-,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,158-,159-,160-,161-,162-,163-/m0/s1
    Show/Hide
InChIKey
WUMIHENUHYBYJN-WXFLAMCMSA-N
Physicochemical Property
logP
-16.28245
Rotatable Bonds
139
Heavy Atom Count
316
Polar Areas
1846.78
Hydrogen Bond Donor Count
65
Hydrogen Bond Acceptor Count
63
Complexity
316

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 162664890
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 = 260 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS