General Information of the Compound
| Compound ID |
CP0314063
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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)-42-(2-carboxyethyl)-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-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 |
C172H278N54O50S7
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| Molecular Weight |
4126.913
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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](CCC(O)=O)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/C172H278N54O50S7/c1-13-85(5)128-162(269)209-113(71-127(239)240)151(258)224-133(91(11)234)166(273)221-129(86(6)14-2)167(274)226-64-33-46-124(226)161(268)203-100(41-23-27-58-175)140(247)211-115(74-228)152(259)197-104(45-32-63-191-172(185)186)141(248)215-122-81-281-279-78-119-157(264)199-102(43-30-61-189-170(181)182)136(243)195-101(42-24-28-59-176)144(251)222-131(89(9)232)164(271)218-120(158(265)201-106(52-54-126(237)238)145(252)223-132(90(10)233)165(272)219-123(168(275)276)82-283-282-80-121(159(266)220-128)217-155(262)114(73-227)210-135(242)97(177)38-29-60-188-169(179)180)79-280-278-77-118(214-142(249)105(51-53-125(178)236)200-147(254)109(67-92-34-17-15-18-35-92)204-134(241)87(7)193-163(270)130(88(8)231)225-160(122)267)156(263)198-99(40-22-26-57-174)138(245)208-112(70-95-72-187-83-192-95)150(257)213-116(75-229)153(260)202-107(55-65-277-12)143(250)194-98(39-21-25-56-173)137(244)206-111(69-94-47-49-96(235)50-48-94)148(255)196-103(44-31-62-190-171(183)184)139(246)205-108(66-84(3)4)146(253)212-117(76-230)154(261)207-110(149(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-124,128-133,227-235H,13-14,21-33,38-46,51-71,73-82,173-177H2,1-12H3,(H2,178,236)(H,187,192)(H,193,270)(H,194,250)(H,195,243)(H,196,255)(H,197,259)(H,198,263)(H,199,264)(H,200,254)(H,201,265)(H,202,260)(H,203,268)(H,204,241)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,269)(H,210,242)(H,211,247)(H,212,253)(H,213,257)(H,214,249)(H,215,248)(H,216,256)(H,217,262)(H,218,271)(H,219,272)(H,220,266)(H,221,273)(H,222,251)(H,223,252)(H,224,258)(H,225,267)(H,237,238)(H,239,240)(H,275,276)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/t85-,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-,124-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
VNGREVHCNCHCJQ-HUXQHZKRSA-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