General Information of the Compound
| Compound ID |
CP0185746
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| Compound Name |
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,42S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(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]-84-(1H-imidazol-5-ylmethyl)-42,99-dimethyl-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 |
C170H276N54O48S7
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| Molecular Weight |
4068.877
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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)[C@H](C)NC(=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](Cc4cnc[nH]4)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/C170H276N54O48S7/c1-14-84(5)126-160(265)207-112(70-125(235)236)149(254)222-131(91(12)232)164(269)219-127(85(6)15-2)165(270)224-63-34-47-123(224)159(264)201-100(42-24-28-57-173)139(244)209-114(73-226)150(255)196-104(46-33-62-189-170(183)184)140(245)213-121-80-277-276-78-119-156(261)198-102(44-31-60-187-168(179)180)135(240)194-101(43-25-29-58-174)143(248)221-130(90(11)231)162(267)216-117(154(259)191-87(8)133(238)220-129(89(10)230)163(268)217-122(166(271)272)81-279-278-79-120(157(262)218-126)215-153(258)113(72-225)208-134(239)97(175)39-30-59-186-167(177)178)76-274-275-77-118(212-141(246)105(52-53-124(176)234)199-145(250)108(66-92-35-18-16-19-36-92)202-132(237)86(7)192-161(266)128(88(9)229)223-158(121)263)155(260)197-99(41-23-27-56-172)137(242)206-111(69-95-71-185-82-190-95)148(253)211-115(74-227)151(256)200-106(54-64-273-13)142(247)193-98(40-22-26-55-171)136(241)204-110(68-94-48-50-96(233)51-49-94)146(251)195-103(45-32-61-188-169(181)182)138(243)203-107(65-83(3)4)144(249)210-116(75-228)152(257)205-109(147(252)214-119)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-123,126-131,225-233H,14-15,22-34,39-47,52-70,72-81,171-175H2,1-13H3,(H2,176,234)(H,185,190)(H,191,259)(H,192,266)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,260)(H,198,261)(H,199,250)(H,200,256)(H,201,264)(H,202,237)(H,203,243)(H,204,241)(H,205,257)(H,206,242)(H,207,265)(H,208,239)(H,209,244)(H,210,249)(H,211,253)(H,212,246)(H,213,245)(H,214,252)(H,215,258)(H,216,267)(H,217,268)(H,218,262)(H,219,269)(H,220,238)(H,221,248)(H,222,254)(H,223,263)(H,235,236)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t84-,85-,86-,87-,88+,89+,90+,91+,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-,123-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
SUNRCNJXLTVWOT-RJWYTHCISA-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