General Information of the Compound
| Compound ID |
CP0062633
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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)-39-(2-carboxyethyl)-25-(carboxymethyl)-2a,22,48-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)-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 |
C170H274N54O49S7
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| Molecular Weight |
4082.86
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(O)=O)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]([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(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C170H274N54O49S7/c1-12-85(5)128-161(267)208-112(70-127(237)238)151(257)222-132(90(10)231)164(270)220-129(86(6)13-2)165(271)224-63-32-45-123(224)160(266)202-99(40-22-26-57-173)140(246)210-114(74-226)152(258)197-103(44-31-62-189-170(183)184)141(247)214-121-81-278-277-79-119-157(263)199-101(42-29-60-187-168(179)180)136(242)195-100(41-23-27-58-174)145(251)221-131(89(9)230)163(269)217-117(135(241)190-72-125(234)193-104(51-53-126(235)236)142(248)218-122(166(272)273)82-280-279-80-120(158(264)219-128)216-155(261)113(73-225)209-134(240)96(175)37-28-59-186-167(177)178)77-275-276-78-118(213-143(249)105(50-52-124(176)233)200-147(253)108(66-91-33-16-14-17-34-91)203-133(239)87(7)192-162(268)130(88(8)229)223-159(121)265)156(262)198-98(39-21-25-56-172)138(244)207-111(69-94-71-185-83-191-94)150(256)212-115(75-227)153(259)201-106(54-64-274-11)144(250)194-97(38-20-24-55-171)137(243)205-110(68-93-46-48-95(232)49-47-93)148(254)196-102(43-30-61-188-169(181)182)139(245)204-107(65-84(3)4)146(252)211-116(76-228)154(260)206-109(149(255)215-119)67-92-35-18-15-19-36-92/h14-19,33-36,46-49,71,83-90,96-123,128-132,225-232H,12-13,20-32,37-45,50-70,72-82,171-175H2,1-11H3,(H2,176,233)(H,185,191)(H,190,241)(H,192,268)(H,193,234)(H,194,250)(H,195,242)(H,196,254)(H,197,258)(H,198,262)(H,199,263)(H,200,253)(H,201,259)(H,202,266)(H,203,239)(H,204,245)(H,205,243)(H,206,260)(H,207,244)(H,208,267)(H,209,240)(H,210,246)(H,211,252)(H,212,256)(H,213,249)(H,214,247)(H,215,255)(H,216,261)(H,217,269)(H,218,248)(H,219,264)(H,220,270)(H,221,251)(H,222,257)(H,223,265)(H,235,236)(H,237,238)(H,272,273)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t85-,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-,123-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
NCFJHDRGQOGCBE-WPUBMIOLSA-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