General Information of the Compound
| Compound ID |
CP0966227
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| Compound Name |
(4S,7S,10R,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(4-aminobutyl)-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-7-sec-butyl-13,25,28,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-10,31-bis(mercaptomethyl)-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Formula |
C186H285N47O62S2
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| Molecular Weight |
4235.727
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C186H285N47O62S2/c1-19-91(9)145(176(286)207-108(35-23-26-62-187)154(264)195-80-135(244)202-116(37-25-28-64-189)182(292)230-65-29-38-129(230)174(284)219-126(84-236)170(280)218-125(83-235)156(266)197-79-134(243)199-95(13)181(291)232-67-31-40-131(232)184(294)233-68-32-41-132(233)183(293)231-66-30-39-130(231)173(283)217-124(82-234)150(192)260)225-167(277)118(70-89(5)6)211-165(275)121(73-101-77-194-107-34-22-21-33-105(101)107)213-161(271)114(54-60-141(254)255)208-177(287)146(92(10)20-2)226-172(282)128(86-297)220-162(272)113(53-59-140(252)253)205-158(268)109(36-24-27-63-188)203-152(262)94(12)200-151(261)93(11)201-157(267)111(51-57-138(248)249)204-159(269)112(52-58-139(250)251)206-171(281)127(85-296)221-163(273)117(69-88(3)4)210-164(274)119(71-99-42-46-103(240)47-43-99)212-160(270)115(55-61-142(256)257)209-179(289)149(98(16)239)228-175(285)144(90(7)8)224-169(279)123(76-143(258)259)214-166(276)122(75-133(191)242)216-180(290)148(97(15)238)227-168(278)120(72-100-44-48-104(241)49-45-100)215-178(288)147(96(14)237)223-136(245)81-196-155(265)110(50-56-137(246)247)222-185(295)186(17,18)229-153(263)106(190)74-102-78-193-87-198-102/h21-22,33-34,42-49,77-78,87-98,106,108-132,144-149,194,234-241,296-297H,19-20,23-32,35-41,50-76,79-86,187-190H2,1-18H3,(H2,191,242)(H2,192,260)(H,193,198)(H,195,264)(H,196,265)(H,197,266)(H,199,243)(H,200,261)(H,201,267)(H,202,244)(H,203,262)(H,204,269)(H,205,268)(H,206,281)(H,207,286)(H,208,287)(H,209,289)(H,210,274)(H,211,275)(H,212,270)(H,213,271)(H,214,276)(H,215,288)(H,216,290)(H,217,283)(H,218,280)(H,219,284)(H,220,272)(H,221,273)(H,222,295)(H,223,245)(H,224,279)(H,225,277)(H,226,282)(H,227,278)(H,228,285)(H,229,263)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)/t91-,92-,93-,94-,95-,96+,97+,98+,106-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,144-,145-,146-,147-,148-,149-/m0/s1
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| InChIKey |
FIZSSWUIIRNXOZ-AIXQRLHESA-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