General Information of the Compound
| Compound ID |
CP0188617
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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-tris(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]-4,54,69,87-tetrakis(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)-99-methyl-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 |
C169H274N56O48S7
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| Molecular Weight |
4082.864
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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](CCCNC(N)=N)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/C169H274N56O48S7/c1-13-83(5)125-158(266)208-110(68-124(237)238)148(256)223-130(89(11)233)162(270)221-126(84(6)14-2)163(271)225-61-32-45-121(225)157(265)202-97(39-22-25-54-171)138(246)210-112(72-227)149(257)197-102(44-31-60-190-169(183)184)139(247)214-119-79-278-277-77-117-154(262)198-99(41-28-57-187-166(177)178)134(242)195-98(40-23-26-55-172)142(250)222-129(88(10)232)161(269)217-115(133(241)191-70-123(236)219-127(86(8)230)160(268)218-120(164(272)273)80-280-279-78-118(155(263)220-125)216-152(260)111(71-226)209-132(240)95(173)37-27-56-186-165(175)176)75-275-276-76-116(213-140(248)103(50-51-122(174)235)200-144(252)106(64-90-33-17-15-18-34-90)203-131(239)85(7)193-159(267)128(87(9)231)224-156(119)264)153(261)199-101(43-30-59-189-168(181)182)137(245)207-109(67-93-69-185-81-192-93)147(255)212-113(73-228)150(258)201-104(52-62-274-12)141(249)194-96(38-21-24-53-170)135(243)205-108(66-92-46-48-94(234)49-47-92)145(253)196-100(42-29-58-188-167(179)180)136(244)204-105(63-82(3)4)143(251)211-114(74-229)151(259)206-107(146(254)215-117)65-91-35-19-16-20-36-91/h15-20,33-36,46-49,69,81-89,95-121,125-130,226-234H,13-14,21-32,37-45,50-68,70-80,170-173H2,1-12H3,(H2,174,235)(H,185,192)(H,191,241)(H,193,267)(H,194,249)(H,195,242)(H,196,253)(H,197,257)(H,198,262)(H,199,261)(H,200,252)(H,201,258)(H,202,265)(H,203,239)(H,204,244)(H,205,243)(H,206,259)(H,207,245)(H,208,266)(H,209,240)(H,210,246)(H,211,251)(H,212,255)(H,213,248)(H,214,247)(H,215,254)(H,216,260)(H,217,269)(H,218,268)(H,219,236)(H,220,263)(H,221,270)(H,222,250)(H,223,256)(H,224,264)(H,237,238)(H,272,273)(H4,175,176,186)(H4,177,178,187)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)/t83-,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-,121-,125-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
DKWPCIWMIFPJAZ-CHLCHINWSA-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