General Information of the Compound
| Compound ID |
CP0120344
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| Compound Name |
(1R,4S,7S,10S,13R,19S,22R,27R,30S,33S,36S,39S,42S,45S,48S,51S,54R,57S,60S,63S,66S,69R,72S,75S,78S,81S,84S,87S,90S,93S,96S,99S)-7,45,72,84-tetrakis(4-aminobutyl)-27-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-66-(3-amino-3-oxopropyl)-63,99-dibenzyl-30,39-bis[(2S)-butan-2-yl]-4,51,90-tris(3-carbamimidamidopropyl)-33-(carboxymethyl)-10,19,36,57-tetrakis[(1R)-1-hydroxyethyl]-48,78,96-tris(hydroxymethyl)-87-[(4-hydroxyphenyl)methyl]-75-(1H-imidazol-5-ylmethyl)-42,60-dimethyl-93-(2-methylpropyl)-81-(2-methylsulfanylethyl)-a,2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontaoxo-3a,4a,7a,8a,24,25-hexathia-1a,3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontazatricyclo[52.47.4.413,69]nonahectane-22-carboxylic acid
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| Structure |
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| Formula |
C167H272N54O48S7
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| Molecular Weight |
4028.812
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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@@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](C)NC(=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/C167H272N54O48S7/c1-14-82(5)124-157(262)189-84(7)130(235)191-96(39-22-26-53-168)138(243)207-112(71-223)149(254)195-102(45-33-60-186-167(180)181)139(244)211-119-78-274-273-76-117-154(259)197-100(43-31-58-184-165(176)177)134(239)193-99(42-25-29-56-171)142(247)219-128(88(11)228)161(266)214-115(133(238)187-69-122(232)216-126(86(9)226)160(265)215-120(163(268)269)79-276-275-77-118(213-152(257)111(70-222)206-132(237)95(172)38-30-57-183-164(174)175)155(260)217-125(83(6)15-2)158(263)205-110(67-123(233)234)148(253)220-129(89(12)229)162(267)218-124)74-271-272-75-116(210-140(245)103(50-51-121(173)231)198-144(249)106(63-90-34-18-16-19-35-90)200-131(236)85(8)190-159(264)127(87(10)227)221-156(119)261)153(258)196-98(41-24-28-55-170)136(241)204-109(66-93-68-182-80-188-93)147(252)209-113(72-224)150(255)199-104(52-61-270-13)141(246)192-97(40-23-27-54-169)135(240)202-108(65-92-46-48-94(230)49-47-92)145(250)194-101(44-32-59-185-166(178)179)137(242)201-105(62-81(3)4)143(248)208-114(73-225)151(256)203-107(146(251)212-117)64-91-36-20-17-21-37-91/h16-21,34-37,46-49,68,80-89,95-120,124-129,222-230H,14-15,22-33,38-45,50-67,69-79,168-172H2,1-13H3,(H2,173,231)(H,182,188)(H,187,238)(H,189,262)(H,190,264)(H,191,235)(H,192,246)(H,193,239)(H,194,250)(H,195,254)(H,196,258)(H,197,259)(H,198,249)(H,199,255)(H,200,236)(H,201,242)(H,202,240)(H,203,256)(H,204,241)(H,205,263)(H,206,237)(H,207,243)(H,208,248)(H,209,252)(H,210,245)(H,211,244)(H,212,251)(H,213,257)(H,214,266)(H,215,265)(H,216,232)(H,217,260)(H,218,267)(H,219,247)(H,220,253)(H,221,261)(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 |
CVJDNZMRVZDVMI-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