General Information of the Compound
| Compound ID |
CP0230044
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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)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-42-(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 |
C180H282N54O48S7
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| Molecular Weight |
4195.035
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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](Cc2cccc3ccccc23)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/C180H282N54O48S7/c1-13-91(5)136-170(275)217-122(77-135(245)246)159(264)232-141(97(11)242)174(279)229-137(92(6)14-2)175(280)234-69-36-53-133(234)169(274)210-109(48-25-29-63-183)148(253)219-124(80-236)160(265)205-113(52-35-68-199-180(193)194)149(254)223-131-87-287-285-84-128-165(270)207-111(50-33-66-197-178(189)190)144(249)203-110(49-26-30-64-184)152(257)230-139(95(9)240)172(277)226-129(166(271)215-120(75-102-43-31-42-101-41-21-22-44-105(101)102)158(263)231-140(96(10)241)173(278)227-132(176(281)282)88-289-288-86-130(167(272)228-136)225-163(268)123(79-235)218-143(248)106(185)45-32-65-196-177(187)188)85-286-284-83-127(222-150(255)114(58-59-134(186)244)208-154(259)117(72-98-37-17-15-18-38-98)211-142(247)93(7)201-171(276)138(94(8)239)233-168(131)273)164(269)206-108(47-24-28-62-182)146(251)216-121(76-103-78-195-89-200-103)157(262)221-125(81-237)161(266)209-115(60-70-283-12)151(256)202-107(46-23-27-61-181)145(250)213-119(74-100-54-56-104(243)57-55-100)155(260)204-112(51-34-67-198-179(191)192)147(252)212-116(71-90(3)4)153(258)220-126(82-238)162(267)214-118(156(261)224-128)73-99-39-19-16-20-40-99/h15-22,31,37-44,54-57,78,89-97,106-133,136-141,235-243H,13-14,23-30,32-36,45-53,58-77,79-88,181-185H2,1-12H3,(H2,186,244)(H,195,200)(H,201,276)(H,202,256)(H,203,249)(H,204,260)(H,205,265)(H,206,269)(H,207,270)(H,208,259)(H,209,266)(H,210,274)(H,211,247)(H,212,252)(H,213,250)(H,214,267)(H,215,271)(H,216,251)(H,217,275)(H,218,248)(H,219,253)(H,220,258)(H,221,262)(H,222,255)(H,223,254)(H,224,261)(H,225,268)(H,226,277)(H,227,278)(H,228,272)(H,229,279)(H,230,257)(H,231,263)(H,232,264)(H,233,273)(H,245,246)(H,281,282)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t91-,92-,93-,94+,95+,96+,97+,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-,133-,136-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
GWTGRBPCEXNTCG-SJXPFLSVSA-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