General Information of the Compound
| Compound ID |
CP0869688
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8R,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)-1-(1H-indol-3-yl)-5-isobutyl-8-(mercaptomethyl)-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)-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-16-(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 |
C188H278N46O64S2
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| Molecular Weight |
4270.684
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)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](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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)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/C188H278N46O64S2/c1-17-92(8)148(179(290)209-115(54-61-144(257)258)164(275)215-123(74-102-78-195-108-34-22-21-33-106(102)108)168(279)212-119(70-90(4)5)166(277)223-130(87-300)175(286)204-109(35-23-25-63-189)156(267)196-81-137(245)203-117(36-24-26-64-190)184(295)231-65-27-37-131(231)177(288)221-128(85-237)173(284)220-127(84-236)158(269)198-80-136(244)200-95(11)183(294)233-67-29-39-133(233)186(297)234-68-30-40-134(234)185(296)232-66-28-38-132(232)176(287)219-126(83-235)152(193)263)227-170(281)121(71-99-31-19-18-20-32-99)214-162(273)114(53-60-143(255)256)208-174(285)129(86-299)222-154(265)94(10)201-153(264)93(9)202-159(270)111(50-57-140(249)250)205-160(271)112(51-58-141(251)252)206-161(272)113(52-59-142(253)254)207-165(276)118(69-89(2)3)211-167(278)120(72-100-41-45-104(241)46-42-100)213-163(274)116(55-62-145(259)260)210-181(292)151(98(14)240)229-178(289)147(91(6)7)226-172(283)125(77-146(261)262)216-169(280)124(76-135(192)243)218-182(293)150(97(13)239)228-171(282)122(73-101-43-47-105(242)48-44-101)217-180(291)149(96(12)238)225-138(246)82-197-157(268)110(49-56-139(247)248)224-187(298)188(15,16)230-155(266)107(191)75-103-79-194-88-199-103/h18-22,31-34,41-48,78-79,88-98,107,109-134,147-151,195,235-242,299-300H,17,23-30,35-40,49-77,80-87,189-191H2,1-16H3,(H2,192,243)(H2,193,263)(H,194,199)(H,196,267)(H,197,268)(H,198,269)(H,200,244)(H,201,264)(H,202,270)(H,203,245)(H,204,286)(H,205,271)(H,206,272)(H,207,276)(H,208,285)(H,209,290)(H,210,292)(H,211,278)(H,212,279)(H,213,274)(H,214,273)(H,215,275)(H,216,280)(H,217,291)(H,218,293)(H,219,287)(H,220,284)(H,221,288)(H,222,265)(H,223,277)(H,224,298)(H,225,246)(H,226,283)(H,227,281)(H,228,282)(H,229,289)(H,230,266)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)/t92-,93-,94-,95-,96+,97+,98+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-,149-,150-,151-/m0/s1
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| InChIKey |
CYMRXVMCJRCXFF-IULJXMRLSA-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