General Information of the Compound
| Compound ID |
CP0369667
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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)-7,45,72,84-tetrakis(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]-4,42,51,90-tetrakis(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 |
C170H279N57O48S7
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| Molecular Weight |
4113.922
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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](CCCNC(N)=N)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/C170H279N57O48S7/c1-13-84(5)126-160(269)211-112(69-125(239)240)150(259)226-131(90(11)235)164(273)224-127(85(6)14-2)159(268)205-104(46-33-62-192-170(185)186)136(245)196-99(41-23-27-56-173)140(249)213-114(73-229)151(260)200-103(45-32-61-191-169(183)184)141(250)217-121-80-280-279-78-119-156(265)202-101(43-30-59-189-167(179)180)135(244)198-100(42-24-28-57-174)144(253)225-130(89(10)234)163(272)220-117(134(243)193-71-124(238)222-128(87(8)232)162(271)221-122(165(274)275)81-282-281-79-120(157(266)223-126)219-154(263)113(72-228)212-133(242)96(175)38-29-58-188-166(177)178)76-277-278-77-118(216-142(251)105(51-52-123(176)237)203-146(255)108(65-91-34-17-15-18-35-91)206-132(241)86(7)195-161(270)129(88(9)233)227-158(121)267)155(264)201-98(40-22-26-55-172)138(247)210-111(68-94-70-187-82-194-94)149(258)215-115(74-230)152(261)204-106(53-63-276-12)143(252)197-97(39-21-25-54-171)137(246)208-110(67-93-47-49-95(236)50-48-93)147(256)199-102(44-31-60-190-168(181)182)139(248)207-107(64-83(3)4)145(254)214-116(75-231)153(262)209-109(148(257)218-119)66-92-36-19-16-20-37-92/h15-20,34-37,47-50,70,82-90,96-122,126-131,228-236H,13-14,21-33,38-46,51-69,71-81,171-175H2,1-12H3,(H2,176,237)(H,187,194)(H,193,243)(H,195,270)(H,196,245)(H,197,252)(H,198,244)(H,199,256)(H,200,260)(H,201,264)(H,202,265)(H,203,255)(H,204,261)(H,205,268)(H,206,241)(H,207,248)(H,208,246)(H,209,262)(H,210,247)(H,211,269)(H,212,242)(H,213,249)(H,214,254)(H,215,258)(H,216,251)(H,217,250)(H,218,257)(H,219,263)(H,220,272)(H,221,271)(H,222,238)(H,223,266)(H,224,273)(H,225,253)(H,226,259)(H,227,267)(H,239,240)(H,274,275)(H4,177,178,188)(H4,179,180,189)(H4,181,182,190)(H4,183,184,191)(H4,185,186,192)/t84-,85-,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-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
VZNSNINLUPDFHE-CINJXCJGSA-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