General Information of the Compound
| Compound ID |
CP0178743
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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]-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)-93,99-dimethyl-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 |
C167H271N53O47S7
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| Molecular Weight |
3997.798
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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](C)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/C167H271N53O47S7/c1-14-83(5)124-157(260)203-110(68-123(231)232)147(250)218-129(90(12)228)161(264)216-125(84(6)15-2)162(265)220-61-34-47-121(220)156(259)197-99(42-24-28-55-170)138(241)205-112(72-222)148(251)193-103(46-33-60-185-167(179)180)139(242)209-119-79-272-271-77-117-153(256)195-101(44-31-58-183-165(175)176)134(237)191-100(43-25-29-56-171)141(244)217-128(89(11)227)160(263)212-115(133(236)186-70-122(230)214-126(87(9)225)159(262)213-120(163(266)267)80-274-273-78-118(154(257)215-124)211-151(254)111(71-221)204-132(235)96(172)39-30-57-182-164(173)174)75-269-270-76-116(208-131(234)85(7)188-142(245)106(64-91-35-18-16-19-36-91)198-130(233)86(8)189-158(261)127(88(10)226)219-155(119)258)152(255)194-98(41-23-27-54-169)136(239)202-109(67-94-69-181-81-187-94)146(249)207-113(73-223)149(252)196-104(52-62-268-13)140(243)190-97(40-22-26-53-168)135(238)200-108(66-93-48-50-95(229)51-49-93)144(247)192-102(45-32-59-184-166(177)178)137(240)199-105(63-82(3)4)143(246)206-114(74-224)150(253)201-107(145(248)210-117)65-92-37-20-17-21-38-92/h16-21,35-38,48-51,69,81-90,96-121,124-129,221-229H,14-15,22-34,39-47,52-68,70-80,168-172H2,1-13H3,(H,181,187)(H,186,236)(H,188,245)(H,189,261)(H,190,243)(H,191,237)(H,192,247)(H,193,251)(H,194,255)(H,195,256)(H,196,252)(H,197,259)(H,198,233)(H,199,240)(H,200,238)(H,201,253)(H,202,239)(H,203,260)(H,204,235)(H,205,241)(H,206,246)(H,207,249)(H,208,234)(H,209,242)(H,210,248)(H,211,254)(H,212,263)(H,213,262)(H,214,230)(H,215,257)(H,216,264)(H,217,244)(H,218,250)(H,219,258)(H,231,232)(H,266,267)(H4,173,174,182)(H4,175,176,183)(H4,177,178,184)(H4,179,180,185)/t83-,84-,85-,86-,87+,88+,89+,90+,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-,121-,124-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
YYFOLISOLSRUEH-QZJXYQOQSA-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