General Information of the Compound
| Compound ID |
CP0966843
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| Compound Name |
(4S,7S,10S,13S,16S,19R,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5R,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-(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)-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-19-(mercaptomethyl)-22-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 |
C191H285N47O64S2
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| Molecular Weight |
4327.78
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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](CS)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@@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/C191H285N47O64S2/c1-16-94(7)150(182(294)213-118(57-64-146(261)262)167(279)218-125(77-104-81-199-110-36-22-21-35-108(104)110)170(282)226-132(90-304)177(289)231-151(95(8)17-2)181(293)212-111(37-23-26-66-192)158(270)200-84-139(249)206-120(39-25-28-68-194)187(299)235-69-29-40-133(235)179(291)224-130(88-241)175(287)223-129(87-240)160(272)202-83-138(248)204-97(10)186(298)237-71-31-42-135(237)189(301)238-72-32-43-136(238)188(300)236-70-30-41-134(236)178(290)222-128(86-239)155(197)267)230-172(284)123(74-101-33-19-18-20-34-101)217-165(277)117(56-63-145(259)260)209-162(274)112(38-24-27-67-193)207-176(288)131(89-303)225-156(268)96(9)205-161(273)114(53-60-142(253)254)208-163(275)115(54-61-143(255)256)210-164(276)116(55-62-144(257)258)211-168(280)121(73-92(3)4)215-169(281)122(75-102-44-48-106(245)49-45-102)216-166(278)119(58-65-147(263)264)214-184(296)154(100(13)244)233-180(292)149(93(5)6)229-174(286)127(80-148(265)266)219-171(283)126(79-137(196)247)221-185(297)153(99(12)243)232-173(285)124(76-103-46-50-107(246)51-47-103)220-183(295)152(98(11)242)228-140(250)85-201-159(271)113(52-59-141(251)252)227-190(302)191(14,15)234-157(269)109(195)78-105-82-198-91-203-105/h18-22,33-36,44-51,81-82,91-100,109,111-136,149-154,199,239-246,303-304H,16-17,23-32,37-43,52-80,83-90,192-195H2,1-15H3,(H2,196,247)(H2,197,267)(H,198,203)(H,200,270)(H,201,271)(H,202,272)(H,204,248)(H,205,273)(H,206,249)(H,207,288)(H,208,275)(H,209,274)(H,210,276)(H,211,280)(H,212,293)(H,213,294)(H,214,296)(H,215,281)(H,216,278)(H,217,277)(H,218,279)(H,219,283)(H,220,295)(H,221,297)(H,222,290)(H,223,287)(H,224,291)(H,225,268)(H,226,282)(H,227,302)(H,228,250)(H,229,286)(H,230,284)(H,231,289)(H,232,285)(H,233,292)(H,234,269)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)/t94-,95-,96-,97-,98+,99+,100+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,149-,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
ZKMFDAYGJXKFGX-YUWBKTNNSA-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