General Information of the Compound
| Compound ID |
CP0357081
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| Compound Name |
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,42S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,42,51,75,87-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]-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 |
C173H283N55O48S7
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| Molecular Weight |
4125.973
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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)[C@H](CCCCN)NC(=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]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/C173H283N55O48S7/c1-13-87(5)129-163(269)211-115(73-128(239)240)152(258)226-134(93(11)236)167(273)223-130(88(6)14-2)168(274)228-66-35-49-126(228)162(268)205-102(43-23-28-59-176)141(247)213-117(76-230)153(259)199-107(48-34-65-193-173(187)188)142(248)217-124-83-281-279-80-121-158(264)202-105(46-32-63-191-171(183)184)137(243)197-103(44-24-29-60-177)145(251)224-132(91(9)234)165(271)220-122(159(265)201-104(45-25-30-61-178)146(252)225-133(92(10)235)166(272)221-125(169(275)276)84-283-282-82-123(160(266)222-129)219-156(262)116(75-229)212-136(242)99(179)40-31-62-190-170(181)182)81-280-278-79-120(216-143(249)108(54-55-127(180)238)203-148(254)111(69-94-36-17-15-18-37-94)206-135(241)89(7)195-164(270)131(90(8)233)227-161(124)267)157(263)200-101(42-22-27-58-175)139(245)210-114(72-97-74-189-85-194-97)151(257)215-118(77-231)154(260)204-109(56-67-277-12)144(250)196-100(41-21-26-57-174)138(244)208-113(71-96-50-52-98(237)53-51-96)149(255)198-106(47-33-64-192-172(185)186)140(246)207-110(68-86(3)4)147(253)214-119(78-232)155(261)209-112(150(256)218-121)70-95-38-19-16-20-39-95/h15-20,36-39,50-53,74,85-93,99-126,129-134,229-237H,13-14,21-35,40-49,54-73,75-84,174-179H2,1-12H3,(H2,180,238)(H,189,194)(H,195,270)(H,196,250)(H,197,243)(H,198,255)(H,199,259)(H,200,263)(H,201,265)(H,202,264)(H,203,254)(H,204,260)(H,205,268)(H,206,241)(H,207,246)(H,208,244)(H,209,261)(H,210,245)(H,211,269)(H,212,242)(H,213,247)(H,214,253)(H,215,257)(H,216,249)(H,217,248)(H,218,256)(H,219,262)(H,220,271)(H,221,272)(H,222,266)(H,223,273)(H,224,251)(H,225,252)(H,226,258)(H,227,267)(H,239,240)(H,275,276)(H4,181,182,190)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/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-,126-,129-,130-,131-,132-,133-,134-/m0/s1
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| InChIKey |
AMVJLWLQSQKMFM-NJEZZGAYSA-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