General Information of the Compound
| Compound ID |
CP0334817
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| Compound Name |
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,84,87-pentakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
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| Structure |
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| Formula |
C169H279N53O48S7
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| Molecular Weight |
4045.883
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C169H279N53O48S7/c1-13-85(5)126-159(263)205-111(72-125(234)235)149(253)220-131(91(11)230)163(267)218-127(86(6)14-2)164(268)222-66-35-49-122(222)158(262)200-100(44-24-29-60-173)140(244)208-113(75-224)150(254)195-104(48-34-65-188-169(183)184)141(245)211-120-82-275-274-80-118-155(259)197-102(46-32-63-186-167(179)180)136(240)193-101(45-25-30-61-174)144(248)219-130(90(10)229)162(266)214-116(134(238)189-73-124(233)216-128(88(8)227)161(265)215-121(165(269)270)83-277-276-81-119(156(260)217-126)213-153(257)112(74-223)206-133(237)96(175)40-31-62-185-166(177)178)78-272-273-79-117(210-142(246)105(54-55-123(176)232)198-146(250)108(69-92-36-17-15-18-37-92)201-132(236)87(7)190-160(264)129(89(9)228)221-157(120)261)154(258)196-97(41-21-26-57-170)135(239)191-99(43-23-28-59-172)139(243)207-114(76-225)151(255)199-106(56-67-271-12)143(247)192-98(42-22-27-58-171)137(241)203-110(71-94-50-52-95(231)53-51-94)147(251)194-103(47-33-64-187-168(181)182)138(242)202-107(68-84(3)4)145(249)209-115(77-226)152(256)204-109(148(252)212-118)70-93-38-19-16-20-39-93/h15-20,36-39,50-53,84-91,96-122,126-131,223-231H,13-14,21-35,40-49,54-83,170-175H2,1-12H3,(H2,176,232)(H,189,238)(H,190,264)(H,191,239)(H,192,247)(H,193,240)(H,194,251)(H,195,254)(H,196,258)(H,197,259)(H,198,250)(H,199,255)(H,200,262)(H,201,236)(H,202,242)(H,203,241)(H,204,256)(H,205,263)(H,206,237)(H,207,243)(H,208,244)(H,209,249)(H,210,246)(H,211,245)(H,212,252)(H,213,257)(H,214,266)(H,215,265)(H,216,233)(H,217,260)(H,218,267)(H,219,248)(H,220,253)(H,221,261)(H,234,235)(H,269,270)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t85-,86-,87-,88+,89+,90+,91+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
ROADZYRBNDCTEU-OFJLZMDGSA-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