General Information of the Compound
| Compound ID |
CP0357204
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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]-4,42,54,69-tetrakis(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-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 |
C173H283N57O48S7
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| Molecular Weight |
4153.987
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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](CCCNC(N)=N)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/C173H283N57O48S7/c1-13-86(5)128-162(271)213-114(72-127(241)242)151(260)228-133(92(11)238)166(275)225-129(87(6)14-2)167(276)230-65-34-48-125(230)161(270)207-101(42-23-27-58-176)140(249)215-116(75-232)152(261)201-105(46-32-63-194-172(186)187)141(250)219-123-82-283-281-79-120-157(266)203-103(44-30-61-192-170(182)183)136(245)199-102(43-24-28-59-177)144(253)226-131(90(9)236)164(273)222-121(158(267)204-106(47-33-64-195-173(188)189)145(254)227-132(91(10)237)165(274)223-124(168(277)278)83-285-284-81-122(159(268)224-128)221-155(264)115(74-231)214-135(244)98(178)39-29-60-191-169(180)181)80-282-280-78-119(218-142(251)107(53-54-126(179)240)205-147(256)110(68-93-35-17-15-18-36-93)208-134(243)88(7)197-163(272)130(89(8)235)229-160(123)269)156(265)202-100(41-22-26-57-175)138(247)212-113(71-96-73-190-84-196-96)150(259)217-117(76-233)153(262)206-108(55-66-279-12)143(252)198-99(40-21-25-56-174)137(246)210-112(70-95-49-51-97(239)52-50-95)148(257)200-104(45-31-62-193-171(184)185)139(248)209-109(67-85(3)4)146(255)216-118(77-234)154(263)211-111(149(258)220-120)69-94-37-19-16-20-38-94/h15-20,35-38,49-52,73,84-92,98-125,128-133,231-239H,13-14,21-34,39-48,53-72,74-83,174-178H2,1-12H3,(H2,179,240)(H,190,196)(H,197,272)(H,198,252)(H,199,245)(H,200,257)(H,201,261)(H,202,265)(H,203,266)(H,204,267)(H,205,256)(H,206,262)(H,207,270)(H,208,243)(H,209,248)(H,210,246)(H,211,263)(H,212,247)(H,213,271)(H,214,244)(H,215,249)(H,216,255)(H,217,259)(H,218,251)(H,219,250)(H,220,258)(H,221,264)(H,222,273)(H,223,274)(H,224,268)(H,225,275)(H,226,253)(H,227,254)(H,228,260)(H,229,269)(H,241,242)(H,277,278)(H4,180,181,191)(H4,182,183,192)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)/t86-,87-,88-,89+,90+,91+,92+,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-,125-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
YWLKOPSCCAGKKB-KLSQEAORSA-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