General Information of the Compound
| Compound ID |
CP0101247
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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]-4,54,69,99-tetrakis(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 |
C181H287N57O46S7
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| Molecular Weight |
4222.109
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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](CCCNC(N)=N)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/C181H287N57O46S7/c1-12-93(5)137-170(277)221-122(77-103-43-30-42-102-41-20-21-44-106(102)103)160(267)236-142(98(10)246)174(281)234-138(94(6)13-2)175(282)238-71-36-54-134(238)169(276)214-110(48-24-28-64-184)150(257)223-125(82-240)161(268)209-114(52-34-69-202-180(194)195)151(258)227-132-89-289-288-87-130-166(273)211-112(50-32-67-200-178(190)191)145(252)207-111(49-25-29-65-185)154(261)235-141(97(9)245)173(280)230-128(144(251)204-80-136(249)232-139(95(7)243)171(278)231-133(176(283)284)90-291-290-88-131(167(274)233-137)229-164(271)124(81-239)222-143(250)107(186)45-31-66-199-177(188)189)85-286-287-86-129(226-152(259)116(59-60-135(187)248)212-157(264)119(74-99-37-16-14-17-38-99)217-149(256)115(53-35-70-203-181(196)197)215-172(279)140(96(8)244)237-168(132)275)165(272)210-109(47-23-27-63-183)147(254)220-123(78-104-79-198-91-205-104)159(266)225-126(83-241)162(269)213-117(61-72-285-11)153(260)206-108(46-22-26-62-182)146(253)218-121(76-101-55-57-105(247)58-56-101)156(263)208-113(51-33-68-201-179(192)193)148(255)216-118(73-92(3)4)155(262)224-127(84-242)163(270)219-120(158(265)228-130)75-100-39-18-15-19-40-100/h14-21,30,37-44,55-58,79,91-98,107-134,137-142,239-247H,12-13,22-29,31-36,45-54,59-78,80-90,182-186H2,1-11H3,(H2,187,248)(H,198,205)(H,204,251)(H,206,260)(H,207,252)(H,208,263)(H,209,268)(H,210,272)(H,211,273)(H,212,264)(H,213,269)(H,214,276)(H,215,279)(H,216,255)(H,217,256)(H,218,253)(H,219,270)(H,220,254)(H,221,277)(H,222,250)(H,223,257)(H,224,262)(H,225,266)(H,226,259)(H,227,258)(H,228,265)(H,229,271)(H,230,280)(H,231,278)(H,232,249)(H,233,274)(H,234,281)(H,235,261)(H,236,267)(H,237,275)(H,283,284)(H4,188,189,199)(H4,190,191,200)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t93-,94-,95+,96+,97+,98+,107-,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-,137-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
CLLKDYXUEDEDPR-VSGQWWMBSA-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