General Information of the Compound
| Compound ID |
CP0912989
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70S,73S,76S,79S,82S,85S,88S,91S)-52-((1H-imidazol-5-yl)methyl)-88-((1H-indol-3-yl)methyl)-91-((S)-2-((S)-2-acetamido-3-(1H-indol-3-yl)propanamido)-4-(methylthio)butanamido)-13,28,70,73-tetrakis(2-amino-2-oxoethyl)-7,22,25,31-tetrakis(3-amino-3-oxopropyl)-4-((S)-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-16-(4-aminobutyl)-43,55,76-tri-sec-butyl-10,19,37,40,79-pentakis(2-carboxyethyl)-85-(carboxymethyl)-82-(3-guanidinopropyl)-67-(4-hydroxybenzyl)-64-((R)-1-hydroxyethyl)-34,49,61-tris(hydroxymethyl)-46,58-diisobutyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90-nonacosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89-nonacosaazatetranonacontane-1,94-dioic acid
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| Structure |
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| Formula |
C186H283N51O64S
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| Molecular Weight |
4289.67
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C186H283N51O64S/c1-18-88(12)148(182(298)218-113(47-58-145(262)263)160(276)211-112(46-57-144(260)261)164(280)231-129(80-238)179(295)216-107(41-52-135(191)247)161(277)226-125(73-137(193)249)171(287)214-106(40-51-134(190)246)157(273)207-104(38-49-132(188)244)155(271)209-108(42-53-140(252)253)158(274)205-102(32-25-26-61-187)154(270)225-124(72-136(192)248)172(288)215-109(43-54-141(254)255)159(275)208-105(39-50-133(189)245)156(272)210-110(44-55-142(256)257)162(278)220-117(65-85(6)7)167(283)219-116(152(196)268)64-84(4)5)235-176(292)118(66-86(8)9)221-180(296)130(81-239)232-170(286)123(71-96-79-199-83-203-96)229-183(299)150(90(14)20-3)236-177(293)119(67-87(10)11)222-181(297)131(82-240)233-185(301)151(91(15)241)237-178(294)120(68-93-34-36-97(243)37-35-93)223-173(289)126(74-138(194)250)227-174(290)127(75-139(195)251)230-184(300)149(89(13)19-2)234-166(282)114(48-59-146(264)265)213-153(269)103(33-27-62-200-186(197)198)206-175(291)128(76-147(266)267)228-169(285)122(70-95-78-202-101-31-24-22-29-99(95)101)224-163(279)111(45-56-143(258)259)212-165(281)115(60-63-302-17)217-168(284)121(204-92(16)242)69-94-77-201-100-30-23-21-28-98(94)100/h21-24,28-31,34-37,77-79,83-91,102-131,148-151,201-202,238-241,243H,18-20,25-27,32-33,38-76,80-82,187H2,1-17H3,(H2,188,244)(H2,189,245)(H2,190,246)(H2,191,247)(H2,192,248)(H2,193,249)(H2,194,250)(H2,195,251)(H2,196,268)(H,199,203)(H,204,242)(H,205,274)(H,206,291)(H,207,273)(H,208,275)(H,209,271)(H,210,272)(H,211,276)(H,212,281)(H,213,269)(H,214,287)(H,215,288)(H,216,295)(H,217,284)(H,218,298)(H,219,283)(H,220,278)(H,221,296)(H,222,297)(H,223,289)(H,224,279)(H,225,270)(H,226,277)(H,227,290)(H,228,285)(H,229,299)(H,230,300)(H,231,280)(H,232,286)(H,233,301)(H,234,282)(H,235,292)(H,236,293)(H,237,294)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,197,198,200)/t88-,89-,90-,91+,102-,103-,104-,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-,148-,149-,150-,151-/m0/s1
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| InChIKey |
LYBUYLOGJNQDIK-PXUYJNPLSA-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