General Information of the Compound
| Compound ID |
CP0062630
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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)-10,51,75,87-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-tris[(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)-48-(naphthalen-1-ylmethyl)-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 |
C178H278N54O47S7
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| Molecular Weight |
4150.982
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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](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](Cc3cccc4ccccc34)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/C178H278N54O47S7/c1-12-91(5)136-169(273)216-121(76-135(243)244)159(263)230-140(96(10)239)172(276)229-137(92(6)13-2)173(277)232-68-35-52-132(232)168(272)209-109(48-25-29-63-182)149(253)218-123(80-234)160(264)204-112(51-34-67-197-178(191)192)150(254)223-130-87-284-283-85-128-165(269)206-110(49-32-65-195-176(187)188)144(248)201-107(46-23-27-61-180)146(250)214-119(74-101-42-30-41-100-40-20-21-43-104(100)101)157(261)221-126(143(247)198-78-134(242)227-138(94(8)237)171(275)226-131(174(278)279)88-286-285-86-129(166(270)228-136)225-163(267)122(79-233)217-142(246)105(183)44-31-64-194-175(185)186)83-281-282-84-127(222-151(255)113(57-58-133(184)241)207-154(258)116(71-97-36-16-14-17-37-97)210-141(245)93(7)200-170(274)139(95(9)238)231-167(130)271)164(268)205-108(47-24-28-62-181)147(251)215-120(75-102-77-193-89-199-102)158(262)220-124(81-235)161(265)208-114(59-69-280-11)152(256)202-106(45-22-26-60-179)145(249)212-118(73-99-53-55-103(240)56-54-99)155(259)203-111(50-33-66-196-177(189)190)148(252)211-115(70-90(3)4)153(257)219-125(82-236)162(266)213-117(156(260)224-128)72-98-38-18-15-19-39-98/h14-21,30,36-43,53-56,77,89-96,105-132,136-140,233-240H,12-13,22-29,31-35,44-52,57-76,78-88,179-183H2,1-11H3,(H2,184,241)(H,193,199)(H,198,247)(H,200,274)(H,201,248)(H,202,256)(H,203,259)(H,204,264)(H,205,268)(H,206,269)(H,207,258)(H,208,265)(H,209,272)(H,210,245)(H,211,252)(H,212,249)(H,213,266)(H,214,250)(H,215,251)(H,216,273)(H,217,246)(H,218,253)(H,219,257)(H,220,262)(H,221,261)(H,222,255)(H,223,254)(H,224,260)(H,225,267)(H,226,275)(H,227,242)(H,228,270)(H,229,276)(H,230,263)(H,231,271)(H,243,244)(H,278,279)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91-,92-,93-,94+,95+,96+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
GMLMUPKJSZDJPT-IMIBCNMTSA-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