General Information of the Compound
| Compound ID |
CP0425405
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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-tris(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)-84-(naphthalen-1-ylmethyl)-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 |
C176H278N52O48S7
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| Molecular Weight |
4114.945
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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](Cc4cccc5ccccc45)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/C176H278N52O48S7/c1-13-89(5)133-166(269)211-118(76-132(240)241)156(259)226-138(95(11)236)170(273)224-134(90(6)14-2)171(274)228-69-36-53-129(228)165(268)205-106(48-25-29-63-179)146(249)213-120(79-230)157(260)200-110(52-35-68-194-176(189)190)147(250)217-127-86-281-280-84-125-162(265)202-108(50-33-66-192-174(185)186)142(245)198-107(49-26-30-64-180)150(253)225-137(94(10)235)169(272)220-123(141(244)195-77-131(239)222-135(92(8)233)168(271)221-128(172(275)276)87-283-282-85-126(163(266)223-133)219-160(263)119(78-229)212-140(243)103(181)45-32-65-191-173(183)184)82-278-279-83-124(216-148(251)111(58-59-130(182)238)203-152(255)114(72-96-37-17-15-18-38-96)206-139(242)91(7)196-167(270)136(93(9)234)227-164(127)267)161(264)201-105(47-24-28-62-178)144(247)210-117(75-100-43-31-42-99-41-21-22-44-102(99)100)155(258)215-121(80-231)158(261)204-112(60-70-277-12)149(252)197-104(46-23-27-61-177)143(246)208-116(74-98-54-56-101(237)57-55-98)153(256)199-109(51-34-67-193-175(187)188)145(248)207-113(71-88(3)4)151(254)214-122(81-232)159(262)209-115(154(257)218-125)73-97-39-19-16-20-40-97/h15-22,31,37-44,54-57,88-95,103-129,133-138,229-237H,13-14,23-30,32-36,45-53,58-87,177-181H2,1-12H3,(H2,182,238)(H,195,244)(H,196,270)(H,197,252)(H,198,245)(H,199,256)(H,200,260)(H,201,264)(H,202,265)(H,203,255)(H,204,261)(H,205,268)(H,206,242)(H,207,248)(H,208,246)(H,209,262)(H,210,247)(H,211,269)(H,212,243)(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,222,239)(H,223,266)(H,224,273)(H,225,253)(H,226,259)(H,227,267)(H,240,241)(H,275,276)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t89-,90-,91-,92+,93+,94+,95+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,133-,134-,135-,136-,137-,138-/m0/s1
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| InChIKey |
CLYBEGAYCADINR-KGZLQGHCSA-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