General Information of the Compound
| Compound ID |
CP0062641
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| Compound Name |
(1R,4S,7S,10S,13R,19S,22R,27R,30S,33S,36S,39S,42S,45S,48S,51S,54R,57S,60S,63S,66S,69R,72S,75S,78S,81S,84S,87S,90S,93S,96S,99S)-7,42,45,72,84-pentakis(4-aminobutyl)-27-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-66-(3-amino-3-oxopropyl)-63,99-dibenzyl-30,39-bis[(2S)-butan-2-yl]-4,51,90-tris(3-carbamimidamidopropyl)-33-(carboxymethyl)-10,19,36,57-tetrakis[(1R)-1-hydroxyethyl]-48,78,96-tris(hydroxymethyl)-87-[(4-hydroxyphenyl)methyl]-75-(1H-imidazol-5-ylmethyl)-60-methyl-93-(2-methylpropyl)-81-(2-methylsulfanylethyl)-a,2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontaoxo-3a,4a,7a,8a,24,25-hexathia-1a,3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontazatricyclo[52.47.4.413,69]nonahectane-22-carboxylic acid
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| Structure |
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| Formula |
C170H279N55O48S7
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| Molecular Weight |
4085.908
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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]([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](CCCCN)NC(=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/C170H279N55O48S7/c1-13-85(5)127-161(267)209-113(70-126(237)238)151(257)224-132(91(11)233)165(271)222-128(86(6)14-2)160(266)203-101(43-24-29-58-174)136(242)194-100(42-23-28-57-173)141(247)211-115(74-227)152(258)198-105(47-34-63-190-170(184)185)142(248)215-122-81-278-277-79-120-157(263)200-103(45-32-61-188-168(180)181)137(243)196-102(44-25-30-59-175)145(251)223-131(90(10)232)164(270)218-118(135(241)191-72-125(236)220-129(88(8)230)163(269)219-123(166(272)273)82-280-279-80-121(158(264)221-127)217-155(261)114(73-226)210-134(240)97(176)39-31-60-187-167(178)179)77-275-276-78-119(214-143(249)106(52-53-124(177)235)201-147(253)109(66-92-35-17-15-18-36-92)204-133(239)87(7)193-162(268)130(89(9)231)225-159(122)265)156(262)199-99(41-22-27-56-172)139(245)208-112(69-95-71-186-83-192-95)150(256)213-116(75-228)153(259)202-107(54-64-274-12)144(250)195-98(40-21-26-55-171)138(244)206-111(68-94-48-50-96(234)51-49-94)148(254)197-104(46-33-62-189-169(182)183)140(246)205-108(65-84(3)4)146(252)212-117(76-229)154(260)207-110(149(255)216-120)67-93-37-19-16-20-38-93/h15-20,35-38,48-51,71,83-91,97-123,127-132,226-234H,13-14,21-34,39-47,52-70,72-82,171-176H2,1-12H3,(H2,177,235)(H,186,192)(H,191,241)(H,193,268)(H,194,242)(H,195,250)(H,196,243)(H,197,254)(H,198,258)(H,199,262)(H,200,263)(H,201,253)(H,202,259)(H,203,266)(H,204,239)(H,205,246)(H,206,244)(H,207,260)(H,208,245)(H,209,267)(H,210,240)(H,211,247)(H,212,252)(H,213,256)(H,214,249)(H,215,248)(H,216,255)(H,217,261)(H,218,270)(H,219,269)(H,220,236)(H,221,264)(H,222,271)(H,223,251)(H,224,257)(H,225,265)(H,237,238)(H,272,273)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/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-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
GZMJRCVVJQKSDM-HMILKZLESA-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