General Information of the Compound
| Compound ID |
CP0969613
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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-[[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]amino]-2-oxo-ethyl]-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]-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](CCCNC(=N)N)CC(=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/c1-14-18-20-21-22-23-24-25-26-27-31-55-141(255)206-71-77-296-82-83-297-78-72-207-142(256)64-76-295-80-81-298-79-73-208-161(271)120-48-35-65-205-147(261)100-299-98-135(237-165(275)125(60-62-139(191)253)227-169(279)131(87-115-92-204-102-218-115)232-158(268)106(9)219-162(272)123(50-37-68-211-187(198)199)224-160(270)118(190)96-247)174(284)236-134(97-248)172(282)225-122(46-19-15-2)164(274)226-126(61-63-149(263)264)167(277)244-155(109(12)250)181(291)228-124(51-38-69-212-188(200)201)166(276)243-156(110(13)251)182(292)238-136(99-300-101-148(262)223-120)173(283)234-132(90-150(265)266)171(281)241-153(105(8)17-4)180(290)235-133(89-140(192)254)184(294)246-75-40-53-137(246)175(285)220-107(10)159(269)231-130(86-113-91-214-119-47-33-32-45-117(113)119)168(278)233-129(85-112-56-58-116(252)59-57-112)170(280)242-154(108(11)249)178(288)217-94-144(258)221-114(44-34-66-209-185(194)195)88-143(257)215-93-146(260)239-152(104(7)16-3)179(289)229-127(52-39-70-213-189(202)203)183(293)245-74-41-54-138(245)176(286)240-151(103(5)6)177(287)216-95-145(259)222-121(49-36-67-210-186(196)197)163(273)230-128(157(193)267)84-111-42-29-28-30-43-111/h28-30,32-33,42-43,45,47,56-59,91-92,102-110,114,118,120-138,151-156,214,247-252H,14-27,31,34-41,44,46,48-55,60-90,93-101,190H2,1-13H3,(H2,191,253)(H2,192,254)(H2,193,267)(H,204,218)(H,205,261)(H,206,255)(H,207,256)(H,208,271)(H,215,257)(H,216,287)(H,217,288)(H,219,272)(H,220,285)(H,221,258)(H,222,259)(H,223,262)(H,224,270)(H,225,282)(H,226,274)(H,227,279)(H,228,291)(H,229,289)(H,230,273)(H,231,269)(H,232,268)(H,233,278)(H,234,283)(H,235,290)(H,236,284)(H,237,275)(H,238,292)(H,239,260)(H,240,286)(H,241,281)(H,242,280)(H,243,276)(H,244,277)(H,263,264)(H,265,266)(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+,114-,118-,120+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,151-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
GHYXYSLFDCDLNX-LQJPFGHISA-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