General Information of the Compound
| Compound ID |
CP0062648
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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)-10,51,66,75,87-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]-84-(1H-imidazol-5-ylmethyl)-99-methyl-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 |
C169H275N55O48S7
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| Molecular Weight |
4069.865
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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](CCCCN)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/C169H275N55O48S7/c1-11-84(3)126-159(265)207-111(70-125(236)237)149(255)222-131(90(9)232)163(269)220-127(85(4)12-2)164(270)224-64-33-47-122(224)158(264)202-100(42-22-27-58-173)140(246)209-113(74-226)150(256)197-104(46-32-63-189-169(183)184)141(247)213-120-81-277-276-79-118-155(261)199-103(45-31-62-188-168(181)182)136(242)195-101(43-23-28-59-174)144(250)221-130(89(8)231)162(268)216-116(134(240)190-72-124(235)218-128(87(6)229)161(267)217-121(165(271)272)82-279-278-80-119(156(262)219-126)215-153(259)112(73-225)208-133(239)96(175)38-29-60-186-166(177)178)77-274-275-78-117(212-142(248)105(52-53-123(176)234)200-145(251)107(66-91-34-15-13-16-35-91)203-132(238)86(5)192-160(266)129(88(7)230)223-157(120)263)154(260)198-98(40-20-25-56-171)138(244)206-110(69-94-71-185-83-191-94)148(254)211-114(75-227)151(257)201-106(54-65-273-10)143(249)194-97(39-19-24-55-170)137(243)204-109(68-93-48-50-95(233)51-49-93)146(252)196-102(44-30-61-187-167(179)180)135(241)193-99(41-21-26-57-172)139(245)210-115(76-228)152(258)205-108(147(253)214-118)67-92-36-17-14-18-37-92/h13-18,34-37,48-51,71,83-90,96-122,126-131,225-233H,11-12,19-33,38-47,52-70,72-82,170-175H2,1-10H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,241)(H,194,249)(H,195,242)(H,196,252)(H,197,256)(H,198,260)(H,199,261)(H,200,251)(H,201,257)(H,202,264)(H,203,238)(H,204,243)(H,205,258)(H,206,244)(H,207,265)(H,208,239)(H,209,246)(H,210,245)(H,211,254)(H,212,248)(H,213,247)(H,214,253)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,250)(H,222,255)(H,223,263)(H,236,237)(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+,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 |
RGLNQBQFWJRABU-CINJXCJGSA-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