General Information of the Compound
| Compound ID |
CP0539425
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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]-84-(1H-imidazol-5-ylmethyl)-78,99-dimethyl-66-(2-methylpropyl)-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 |
C167H270N54O48S6
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| Molecular Weight |
3994.729
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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](C)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/C167H270N54O48S6/c1-13-82(5)124-157(262)204-109(67-123(233)234)147(252)219-129(89(12)229)161(266)217-125(83(6)14-2)162(267)221-61-33-46-120(221)156(261)198-98(41-23-27-55-170)138(243)206-112(72-224)149(254)194-102(45-32-60-186-167(180)181)139(244)210-118-78-273-272-76-116-153(258)196-100(43-30-58-184-165(176)177)134(239)192-99(42-24-28-56-171)141(246)218-128(88(11)228)160(265)213-114(133(238)187-69-122(232)215-126(86(9)226)159(264)214-119(163(268)269)79-275-274-77-117(154(259)216-124)212-151(256)111(71-223)205-132(237)95(172)38-29-57-183-164(174)175)74-270-271-75-115(209-140(245)103(51-52-121(173)231)197-143(248)105(63-90-34-17-15-18-35-90)199-131(236)85(8)190-158(263)127(87(10)227)220-155(118)260)152(257)195-97(40-22-26-54-169)136(241)203-108(66-93-68-182-80-188-93)146(251)207-110(70-222)148(253)189-84(7)130(235)191-96(39-21-25-53-168)135(240)201-107(65-92-47-49-94(230)50-48-92)144(249)193-101(44-31-59-185-166(178)179)137(242)200-104(62-81(3)4)142(247)208-113(73-225)150(255)202-106(145(250)211-116)64-91-36-19-16-20-37-91/h15-20,34-37,47-50,68,80-89,95-120,124-129,222-230H,13-14,21-33,38-46,51-67,69-79,168-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,238)(H,189,253)(H,190,263)(H,191,235)(H,192,239)(H,193,249)(H,194,254)(H,195,257)(H,196,258)(H,197,248)(H,198,261)(H,199,236)(H,200,242)(H,201,240)(H,202,255)(H,203,241)(H,204,262)(H,205,237)(H,206,243)(H,207,251)(H,208,247)(H,209,245)(H,210,244)(H,211,250)(H,212,256)(H,213,265)(H,214,264)(H,215,232)(H,216,259)(H,217,266)(H,218,246)(H,219,252)(H,220,260)(H,233,234)(H,268,269)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,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-,124-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
JUIHQJSEZIKHIB-PXWFKLNNSA-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