General Information of the Compound
| Compound ID |
CP0314130
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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)-7,10,51,75,87-pentakis(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)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-63,81-bis(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 |
C172H281N55O47S7
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| Molecular Weight |
4095.947
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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](CCCCN)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/C172H281N55O47S7/c1-13-87(5)129-162(267)211-115(73-128(238)239)153(258)225-134(93(11)234)166(271)223-130(88(6)14-2)167(272)227-66-35-49-125(227)161(266)205-103(44-24-29-60-176)139(244)196-100(41-21-26-57-173)138(243)199-107(48-34-65-192-172(186)187)144(249)216-123-83-279-278-81-121-158(263)202-105(46-32-63-190-170(182)183)140(245)198-104(45-25-30-61-177)147(252)224-133(92(10)233)165(270)219-119(137(242)193-75-127(237)221-131(90(8)231)164(269)220-124(168(273)274)84-281-280-82-122(159(264)222-129)218-156(261)116(76-228)212-136(241)99(178)40-31-62-189-169(180)181)79-276-277-80-120(215-145(250)108(54-55-126(179)236)203-149(254)111(69-94-36-17-15-18-37-94)206-135(240)89(7)195-163(268)132(91(9)232)226-160(123)265)157(262)201-102(43-23-28-59-175)142(247)210-114(72-97-74-188-85-194-97)152(257)214-117(77-229)154(259)204-109(56-67-275-12)146(251)197-101(42-22-27-58-174)141(246)208-113(71-96-50-52-98(235)53-51-96)150(255)200-106(47-33-64-191-171(184)185)143(248)207-110(68-86(3)4)148(253)213-118(78-230)155(260)209-112(151(256)217-121)70-95-38-19-16-20-39-95/h15-20,36-39,50-53,74,85-93,99-125,129-134,228-235H,13-14,21-35,40-49,54-73,75-84,173-178H2,1-12H3,(H2,179,236)(H,188,194)(H,193,242)(H,195,268)(H,196,244)(H,197,251)(H,198,245)(H,199,243)(H,200,255)(H,201,262)(H,202,263)(H,203,254)(H,204,259)(H,205,266)(H,206,240)(H,207,248)(H,208,246)(H,209,260)(H,210,247)(H,211,267)(H,212,241)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,261)(H,219,270)(H,220,269)(H,221,237)(H,222,264)(H,223,271)(H,224,252)(H,225,258)(H,226,265)(H,238,239)(H,273,274)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t87-,88-,89-,90+,91+,92+,93+,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-,124-,125-,129-,130-,131-,132-,133-,134-/m0/s1
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| InChIKey |
QERLZWREKHBWBR-WQTQBZJZSA-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