General Information of the Compound
| Compound ID |
CP0922723
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| Compound Name |
18-[2-[2-[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]-5-guanidino-pentyl]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]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C188H304N56O52S2
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| Molecular Weight |
4244.974
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| 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)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=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](CCCCNC(=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)[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/C188H304N56O52S2/c1-13-16-48-121-163(273)224-125(65-67-147(261)262)166(276)242-153(108(11)248)180(290)226-123(54-41-72-210-187(199)200)165(275)241-154(109(12)249)181(291)236-135(98-298-100-145(258)221-119(159(269)206-75-79-295-81-83-296-82-80-294-78-74-205-140(253)58-32-27-25-23-21-19-17-18-20-22-24-26-28-33-59-146(259)260)51-38-69-204-144(257)99-297-97-134(173(283)234-133(96-246)171(281)223-121)235-164(274)124(64-66-138(190)251)225-168(278)130(87-113-91-203-101-216-113)230-156(266)105(8)217-161(271)122(53-40-71-209-186(197)198)222-158(268)116(189)95-245)172(282)232-131(89-148(263)264)170(280)239-151(104(7)15-3)179(289)233-132(88-139(191)252)183(293)244-77-43-56-136(244)174(284)218-106(9)157(267)229-129(86-112-90-212-117-49-35-34-47-115(112)117)167(277)231-128(85-111-60-62-114(250)63-61-111)169(279)240-152(107(10)247)177(287)215-93-141(254)219-118(50-36-37-68-207-184(193)194)160(270)213-94-143(256)237-150(103(6)14-2)178(288)227-126(55-42-73-211-188(201)202)182(292)243-76-44-57-137(243)175(285)238-149(102(4)5)176(286)214-92-142(255)220-120(52-39-70-208-185(195)196)162(272)228-127(155(192)265)84-110-45-30-29-31-46-110/h29-31,34-35,45-47,49,60-63,90-91,101-109,116,118-137,149-154,212,245-250H,13-28,32-33,36-44,48,50-59,64-89,92-100,189H2,1-12H3,(H2,190,251)(H2,191,252)(H2,192,265)(H,203,216)(H,204,257)(H,205,253)(H,206,269)(H,213,270)(H,214,286)(H,215,287)(H,217,271)(H,218,284)(H,219,254)(H,220,255)(H,221,258)(H,222,268)(H,223,281)(H,224,273)(H,225,278)(H,226,290)(H,227,288)(H,228,272)(H,229,267)(H,230,266)(H,231,277)(H,232,282)(H,233,289)(H,234,283)(H,235,274)(H,236,291)(H,237,256)(H,238,285)(H,239,280)(H,240,279)(H,241,275)(H,242,276)(H,259,260)(H,261,262)(H,263,264)(H4,193,194,207)(H4,195,196,208)(H4,197,198,209)(H4,199,200,210)(H4,201,202,211)/t103-,104-,105-,106-,107+,108+,109+,116-,118-,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,149-,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
XXRTZIOFANBIAW-CZTRVSNZSA-N
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| Physicochemical Property |
"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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02666, Neuropeptide FF receptor 2
Protein ID: PT04992, Prolactin-releasing peptide receptor