General Information of the Compound
| Compound ID |
CP0871008
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2R,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-5-isobutyl-1-mercapto-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)-10-benzyl-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-22-(mercaptomethyl)-19-methyl-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 |
C186H286N46O64S2
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| Molecular Weight |
4254.726
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)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/C186H286N46O64S2/c1-18-92(9)145(176(287)206-106(35-23-26-64-187)153(264)194-81-134(243)200-115(37-25-28-66-189)182(293)229-67-29-38-128(229)174(285)218-125(85-235)170(281)217-124(84-234)155(266)196-80-133(242)198-95(12)181(292)231-69-31-40-130(231)184(295)232-70-32-41-131(232)183(294)230-68-30-39-129(230)173(284)216-123(83-233)150(192)261)224-166(277)117(72-90(5)6)210-172(283)127(87-298)220-162(273)114(56-63-142(257)258)207-177(288)146(93(10)19-2)225-167(278)119(73-99-33-21-20-22-34-99)212-159(270)111(53-60-139(251)252)202-156(267)107(36-24-27-65-188)201-151(262)94(11)199-171(282)126(86-297)219-161(272)112(54-61-140(253)254)204-157(268)109(51-58-137(247)248)203-158(269)110(52-59-138(249)250)205-163(274)116(71-89(3)4)209-164(275)118(74-100-42-46-103(239)47-43-100)211-160(271)113(55-62-141(255)256)208-179(290)149(98(15)238)227-175(286)144(91(7)8)223-169(280)122(78-143(259)260)213-165(276)121(77-132(191)241)215-180(291)148(97(14)237)226-168(279)120(75-101-44-48-104(240)49-45-101)214-178(289)147(96(13)236)222-135(244)82-195-154(265)108(50-57-136(245)246)221-185(296)186(16,17)228-152(263)105(190)76-102-79-193-88-197-102/h20-22,33-34,42-49,79,88-98,105-131,144-149,233-240,297-298H,18-19,23-32,35-41,50-78,80-87,187-190H2,1-17H3,(H2,191,241)(H2,192,261)(H,193,197)(H,194,264)(H,195,265)(H,196,266)(H,198,242)(H,199,282)(H,200,243)(H,201,262)(H,202,267)(H,203,269)(H,204,268)(H,205,274)(H,206,287)(H,207,288)(H,208,290)(H,209,275)(H,210,283)(H,211,271)(H,212,270)(H,213,276)(H,214,289)(H,215,291)(H,216,284)(H,217,281)(H,218,285)(H,219,272)(H,220,273)(H,221,296)(H,222,244)(H,223,280)(H,224,277)(H,225,278)(H,226,279)(H,227,286)(H,228,263)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)/t92-,93-,94-,95-,96+,97+,98+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,144-,145-,146-,147-,148-,149-/m0/s1
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| InChIKey |
SXYSVNHCLIHQPX-NEQZCLALSA-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