General Information of the Compound
| Compound ID |
CP0357203
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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]-4,54,69,84-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-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 |
C169H279N55O48S7
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| Molecular Weight |
4073.897
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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](CCCNC(N)=N)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/C169H279N55O48S7/c1-13-84(5)125-158(265)207-110(71-124(236)237)148(255)222-130(90(11)232)162(269)220-126(85(6)14-2)163(270)224-65-34-48-121(224)157(264)202-98(42-23-27-58-172)138(245)209-112(74-226)149(256)197-103(47-33-64-190-169(184)185)140(247)213-119-81-277-276-79-117-154(261)199-100(44-30-61-187-166(178)179)135(242)194-99(43-24-28-59-173)143(250)221-129(89(10)231)161(268)216-115(133(240)191-72-123(235)218-127(87(8)229)160(267)217-120(164(271)272)82-279-278-80-118(155(262)219-125)215-152(259)111(73-225)208-132(239)95(174)39-29-60-186-165(176)177)77-274-275-78-116(212-141(248)104(53-54-122(175)234)200-145(252)107(68-91-35-17-15-18-36-91)203-131(238)86(7)192-159(266)128(88(9)230)223-156(119)263)153(260)198-96(40-21-25-56-170)134(241)195-102(46-32-63-189-168(182)183)139(246)210-113(75-227)150(257)201-105(55-66-273-12)142(249)193-97(41-22-26-57-171)136(243)205-109(70-93-49-51-94(233)52-50-93)146(253)196-101(45-31-62-188-167(180)181)137(244)204-106(67-83(3)4)144(251)211-114(76-228)151(258)206-108(147(254)214-117)69-92-37-19-16-20-38-92/h15-20,35-38,49-52,83-90,95-121,125-130,225-233H,13-14,21-34,39-48,53-82,170-174H2,1-12H3,(H2,175,234)(H,191,240)(H,192,266)(H,193,249)(H,194,242)(H,195,241)(H,196,253)(H,197,256)(H,198,260)(H,199,261)(H,200,252)(H,201,257)(H,202,264)(H,203,238)(H,204,244)(H,205,243)(H,206,258)(H,207,265)(H,208,239)(H,209,245)(H,210,246)(H,211,251)(H,212,248)(H,213,247)(H,214,254)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,250)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,176,177,186)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t84-,85-,86-,87+,88+,89+,90+,95-,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-,125-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
XSYVFCNZDMRQTM-CQQDGGSSSA-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