General Information of the Compound
| Compound ID |
CP0357164
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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)-10,51,75,87,99-pentakis(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)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-25-(naphthalen-1-ylmethyl)-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 |
C181H287N55O46S7
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| Molecular Weight |
4194.095
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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](CCCCN)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](Cc2cccc3ccccc23)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/C181H287N55O46S7/c1-12-94(5)138-171(275)219-123(78-104-44-32-43-103-42-20-21-45-107(103)104)161(265)234-143(99(10)244)175(279)232-139(95(6)13-2)176(280)236-72-37-55-135(236)170(274)212-111(49-24-29-65-184)151(255)221-126(83-238)162(266)207-116(54-36-71-201-181(195)196)152(256)225-133-90-287-286-88-131-167(271)209-114(52-34-69-199-179(191)192)146(250)205-113(51-26-31-67-186)155(259)233-142(98(9)243)174(278)228-129(145(249)202-81-137(247)230-140(96(7)241)172(276)229-134(177(281)282)91-289-288-89-132(168(272)231-138)227-165(269)125(82-237)220-144(248)108(187)46-33-68-198-178(189)190)86-284-285-87-130(224-153(257)117(60-61-136(188)246)210-158(262)120(75-100-38-16-14-17-39-100)215-149(253)112(50-25-30-66-185)213-173(277)141(97(8)242)235-169(133)273)166(270)208-110(48-23-28-64-183)148(252)218-124(79-105-80-197-92-203-105)160(264)223-127(84-239)163(267)211-118(62-73-283-11)154(258)204-109(47-22-27-63-182)147(251)216-122(77-102-56-58-106(245)59-57-102)157(261)206-115(53-35-70-200-180(193)194)150(254)214-119(74-93(3)4)156(260)222-128(85-240)164(268)217-121(159(263)226-131)76-101-40-18-15-19-41-101/h14-21,32,38-45,56-59,80,92-99,108-135,138-143,237-245H,12-13,22-31,33-37,46-55,60-79,81-91,182-187H2,1-11H3,(H2,188,246)(H,197,203)(H,202,249)(H,204,258)(H,205,250)(H,206,261)(H,207,266)(H,208,270)(H,209,271)(H,210,262)(H,211,267)(H,212,274)(H,213,277)(H,214,254)(H,215,253)(H,216,251)(H,217,268)(H,218,252)(H,219,275)(H,220,248)(H,221,255)(H,222,260)(H,223,264)(H,224,257)(H,225,256)(H,226,263)(H,227,269)(H,228,278)(H,229,276)(H,230,247)(H,231,272)(H,232,279)(H,233,259)(H,234,265)(H,235,273)(H,281,282)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)/t94-,95-,96+,97+,98+,99+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,138-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
XVWQLPOVTHTSFJ-QSHJQMQRSA-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