General Information of the Compound
| Compound ID |
CP0112417
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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-tris[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-48,99-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 |
C168H272N54O47S7
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| Molecular Weight |
4024.824
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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](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)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/C168H272N54O47S7/c1-13-84(5)126-159(263)206-111(69-125(233)234)149(253)220-130(90(11)229)162(266)219-127(85(6)14-2)163(267)222-62-33-46-122(222)158(262)200-100(42-24-28-57-172)140(244)208-113(73-224)150(254)195-103(45-32-61-187-168(181)182)141(245)213-120-80-274-273-78-118-155(259)197-101(43-30-59-185-166(177)178)136(240)192-97(39-21-25-54-169)135(239)190-86(7)132(236)211-116(134(238)188-71-124(232)217-128(88(9)227)161(265)216-121(164(268)269)81-276-275-79-119(156(260)218-126)215-153(257)112(72-223)207-133(237)96(173)38-29-58-184-165(175)176)76-271-272-77-117(212-142(246)104(51-52-123(174)231)198-145(249)107(65-91-34-17-15-18-35-91)201-131(235)87(8)191-160(264)129(89(10)228)221-157(120)261)154(258)196-99(41-23-27-56-171)138(242)205-110(68-94-70-183-82-189-94)148(252)210-114(74-225)151(255)199-105(53-63-270-12)143(247)193-98(40-22-26-55-170)137(241)203-109(67-93-47-49-95(230)50-48-93)146(250)194-102(44-31-60-186-167(179)180)139(243)202-106(64-83(3)4)144(248)209-115(75-226)152(256)204-108(147(251)214-118)66-92-36-19-16-20-37-92/h15-20,34-37,47-50,70,82-90,96-122,126-130,223-230H,13-14,21-33,38-46,51-69,71-81,169-173H2,1-12H3,(H2,174,231)(H,183,189)(H,188,238)(H,190,239)(H,191,264)(H,192,240)(H,193,247)(H,194,250)(H,195,254)(H,196,258)(H,197,259)(H,198,249)(H,199,255)(H,200,262)(H,201,235)(H,202,243)(H,203,241)(H,204,256)(H,205,242)(H,206,263)(H,207,237)(H,208,244)(H,209,248)(H,210,252)(H,211,236)(H,212,246)(H,213,245)(H,214,251)(H,215,257)(H,216,265)(H,217,232)(H,218,260)(H,219,266)(H,220,253)(H,221,261)(H,233,234)(H,268,269)(H4,175,176,184)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t84-,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-,122-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
BCPMPYAPSPQFAT-QPSZLPFXSA-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