General Information of the Compound
| Compound ID |
CP0203114
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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-tris(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)-87-(2-carboxyethyl)-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 |
C168H269N53O50S7
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| Molecular Weight |
4055.79
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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](CCC(O)=O)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/C168H269N53O50S7/c1-13-82(5)125-158(264)204-109(67-124(235)236)148(254)219-130(88(11)229)162(268)217-126(83(6)14-2)163(269)221-60-31-43-120(221)157(263)198-96(38-22-25-54-170)137(243)206-111(71-223)149(255)193-100(42-30-59-186-168(180)181)138(244)210-118-78-276-275-76-116-153(259)194-98(40-28-57-184-166(176)177)134(240)191-97(39-23-26-55-171)142(248)218-129(87(10)228)161(267)213-114(133(239)187-69-122(232)215-127(85(8)226)160(266)214-119(164(270)271)79-278-277-77-117(155(261)216-125)212-152(258)110(70-222)205-132(238)94(172)36-27-56-183-165(174)175)74-273-274-75-115(209-140(246)101(48-50-121(173)231)195-144(250)105(63-89-32-17-15-18-33-89)199-131(237)84(7)189-159(265)128(86(9)227)220-156(118)262)154(260)196-102(49-51-123(233)234)139(245)203-108(66-92-68-182-80-188-92)147(253)208-112(72-224)150(256)197-103(52-61-272-12)141(247)190-95(37-21-24-53-169)135(241)201-107(65-91-44-46-93(230)47-45-91)145(251)192-99(41-29-58-185-167(178)179)136(242)200-104(62-81(3)4)143(249)207-113(73-225)151(257)202-106(146(252)211-116)64-90-34-19-16-20-35-90/h15-20,32-35,44-47,68,80-88,94-120,125-130,222-230H,13-14,21-31,36-43,48-67,69-79,169-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,239)(H,189,265)(H,190,247)(H,191,240)(H,192,251)(H,193,255)(H,194,259)(H,195,250)(H,196,260)(H,197,256)(H,198,263)(H,199,237)(H,200,242)(H,201,241)(H,202,257)(H,203,245)(H,204,264)(H,205,238)(H,206,243)(H,207,249)(H,208,253)(H,209,246)(H,210,244)(H,211,252)(H,212,258)(H,213,267)(H,214,266)(H,215,232)(H,216,261)(H,217,268)(H,218,248)(H,219,254)(H,220,262)(H,233,234)(H,235,236)(H,270,271)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,85+,86+,87+,88+,94-,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-,125-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
AKYAMZCAYBDMOW-GZAJEZAUSA-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