General Information of the Compound
| Compound ID |
CP0101244
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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-[(2S)-butan-2-yl]-4,28,54,69-tetrakis(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)-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 |
C169H275N57O48S7
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| Molecular Weight |
4097.879
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=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]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O
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| InChI |
InChI=1S/C169H275N57O48S7/c1-11-84(4)126-163(272)226-62-31-45-122(226)158(267)204-98(39-20-24-55-172)139(248)212-113(73-228)150(259)198-103(44-30-61-191-169(184)185)140(249)216-120-80-279-278-78-118-155(264)200-100(41-27-58-188-166(178)179)134(243)196-99(40-21-25-56-173)143(252)223-129(88(8)233)161(270)219-116(133(242)192-71-124(237)221-127(86(6)231)160(269)220-121(164(273)274)81-281-280-79-119(218-153(262)112(72-227)211-132(241)95(174)36-26-57-187-165(176)177)156(265)201-102(43-29-60-190-168(182)183)138(247)210-111(69-125(238)239)149(258)224-130(89(9)234)162(271)222-126)76-276-277-77-117(215-141(250)104(50-51-123(175)236)202-145(254)107(65-90-32-14-12-15-33-90)205-131(240)85(5)194-159(268)128(87(7)232)225-157(120)266)154(263)199-97(38-19-23-54-171)136(245)209-110(68-93-70-186-82-193-93)148(257)214-114(74-229)151(260)203-105(52-63-275-10)142(251)195-96(37-18-22-53-170)135(244)207-109(67-92-46-48-94(235)49-47-92)146(255)197-101(42-28-59-189-167(180)181)137(246)206-106(64-83(2)3)144(253)213-115(75-230)152(261)208-108(147(256)217-118)66-91-34-16-13-17-35-91/h12-17,32-35,46-49,70,82-89,95-122,126-130,227-235H,11,18-31,36-45,50-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,263)(H,200,264)(H,201,265)(H,202,254)(H,203,260)(H,204,267)(H,205,240)(H,206,246)(H,207,244)(H,208,261)(H,209,245)(H,210,247)(H,211,241)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,270)(H,220,269)(H,221,237)(H,222,271)(H,223,252)(H,224,258)(H,225,266)(H,238,239)(H,273,274)(H4,176,177,187)(H4,178,179,188)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)/t84-,85-,86+,87+,88+,89+,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-,122-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
YUWLUQFZKRMTDE-NSWGVZOMSA-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