General Information of the Compound
| Compound ID |
CP0954681
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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)-33-[2-[2-[3-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-3-oxo-propoxy]ethoxy]ethylcarbamoyl]-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-3-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C191H311N57O52S2
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| Molecular Weight |
4302.07
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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/C191H311N57O52S2/c1-14-18-20-21-22-23-24-25-26-27-28-29-33-58-143(257)208-74-80-298-85-86-299-81-75-209-144(258)67-79-297-83-84-300-82-76-210-162(272)122-51-38-69-207-148(262)102-301-100-137(239-167(277)127(63-65-141(193)255)229-171(281)133(90-116-94-206-104-220-116)234-159(269)108(9)221-164(274)125(53-40-71-213-189(200)201)226-161(271)119(192)98-249)176(286)238-136(99-250)174(284)227-124(48-19-15-2)166(276)228-128(64-66-150(264)265)169(279)246-156(111(12)252)183(293)230-126(54-41-72-214-190(202)203)168(278)245-157(112(13)253)184(294)240-138(101-302-103-149(263)225-122)175(285)236-134(92-151(266)267)173(283)243-154(107(8)17-4)182(292)237-135(91-142(194)256)186(296)248-78-43-56-139(248)177(287)222-109(10)160(270)233-132(89-115-93-216-120-49-35-34-47-118(115)120)170(280)235-131(88-114-59-61-117(254)62-60-114)172(282)244-155(110(11)251)180(290)219-96-145(259)223-121(50-36-37-68-211-187(196)197)163(273)217-97-147(261)241-153(106(7)16-3)181(291)231-129(55-42-73-215-191(204)205)185(295)247-77-44-57-140(247)178(288)242-152(105(5)6)179(289)218-95-146(260)224-123(52-39-70-212-188(198)199)165(275)232-130(158(195)268)87-113-45-31-30-32-46-113/h30-32,34-35,45-47,49,59-62,93-94,104-112,119,121-140,152-157,216,249-254H,14-29,33,36-44,48,50-58,63-92,95-103,192H2,1-13H3,(H2,193,255)(H2,194,256)(H2,195,268)(H,206,220)(H,207,262)(H,208,257)(H,209,258)(H,210,272)(H,217,273)(H,218,289)(H,219,290)(H,221,274)(H,222,287)(H,223,259)(H,224,260)(H,225,263)(H,226,271)(H,227,284)(H,228,276)(H,229,281)(H,230,293)(H,231,291)(H,232,275)(H,233,270)(H,234,269)(H,235,280)(H,236,285)(H,237,292)(H,238,286)(H,239,277)(H,240,294)(H,241,261)(H,242,288)(H,243,283)(H,244,282)(H,245,278)(H,246,279)(H,264,265)(H,266,267)(H4,196,197,211)(H4,198,199,212)(H4,200,201,213)(H4,202,203,214)(H4,204,205,215)/t106-,107-,108-,109-,110+,111+,112+,119-,121-,122+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,152-,153-,154-,155-,156-,157-/m0/s1
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| InChIKey |
VWSDXKSNKMUTMK-KPQHRGOESA-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