General Information of the Compound
| Compound ID |
CP0922722
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| Compound Name |
(3S)-4-[[(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]-3-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-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-33-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C189H307N57O52S2
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| Molecular Weight |
4274.016
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=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](CCCC)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)N[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)CSCC(=O)N1
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| InChI |
InChI=1S/C189H307N57O52S2/c1-14-18-20-21-22-23-24-25-26-27-31-56-141(255)206-72-78-296-83-84-297-79-73-207-142(256)65-77-295-81-82-298-80-74-208-160(270)120-49-36-67-205-146(260)100-299-98-135(237-165(275)125(61-63-139(191)253)227-169(279)131(88-114-92-204-102-218-114)232-157(267)106(9)219-162(272)123(51-38-69-211-187(198)199)224-159(269)117(190)96-247)174(284)236-134(97-248)172(282)225-122(46-19-15-2)164(274)226-126(62-64-148(262)263)167(277)244-154(109(12)250)181(291)228-124(52-39-70-212-188(200)201)166(276)243-155(110(13)251)182(292)238-136(99-300-101-147(261)223-120)173(283)234-132(90-149(264)265)171(281)241-152(105(8)17-4)180(290)235-133(89-140(192)254)184(294)246-76-41-54-137(246)175(285)220-107(10)158(268)231-130(87-113-91-214-118-47-33-32-45-116(113)118)168(278)233-129(86-112-57-59-115(252)60-58-112)170(280)242-153(108(11)249)178(288)217-94-143(257)221-119(48-34-35-66-209-185(194)195)161(271)215-95-145(259)239-151(104(7)16-3)179(289)229-127(53-40-71-213-189(202)203)183(293)245-75-42-55-138(245)176(286)240-150(103(5)6)177(287)216-93-144(258)222-121(50-37-68-210-186(196)197)163(273)230-128(156(193)266)85-111-43-29-28-30-44-111/h28-30,32-33,43-45,47,57-60,91-92,102-110,117,119-138,150-155,214,247-252H,14-27,31,34-42,46,48-56,61-90,93-101,190H2,1-13H3,(H2,191,253)(H2,192,254)(H2,193,266)(H,204,218)(H,205,260)(H,206,255)(H,207,256)(H,208,270)(H,215,271)(H,216,287)(H,217,288)(H,219,272)(H,220,285)(H,221,257)(H,222,258)(H,223,261)(H,224,269)(H,225,282)(H,226,274)(H,227,279)(H,228,291)(H,229,289)(H,230,273)(H,231,268)(H,232,267)(H,233,278)(H,234,283)(H,235,290)(H,236,284)(H,237,275)(H,238,292)(H,239,259)(H,240,286)(H,241,281)(H,242,280)(H,243,276)(H,244,277)(H,262,263)(H,264,265)(H4,194,195,209)(H4,196,197,210)(H4,198,199,211)(H4,200,201,212)(H4,202,203,213)/t104-,105-,106-,107-,108+,109+,110+,117-,119-,120+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,150-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
OPCICTJVPFTEFT-IYTQQNEGSA-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