General Information of the Compound
Compound ID |
CP0185740
|
||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Compound Name |
2-[(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)-10,51,75,87,93-pentakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-36-carbamoyl-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]dodecahectan-25-yl]acetic acid
Show/Hide
|
||||||||||||||||||
Structure |
|
||||||||||||||||||
Formula |
C170H279N55O46S7
|
||||||||||||||||||
Molecular Weight |
4053.91
|
||||||||||||||||||
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](CCCCN)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]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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
Show/Hide
|
||||||||||||||||||
InChI |
InChI=1S/C170H279N55O46S7/c1-13-86(5)127-161(266)208-113(71-126(236)237)151(256)223-132(92(11)233)165(270)221-128(87(6)14-2)166(271)225-64-35-49-124(225)160(265)202-102(44-24-29-58-174)141(246)210-115(75-227)152(257)198-106(48-34-63-190-170(184)185)143(248)215-123-83-278-277-81-121-157(262)200-104(46-32-61-188-168(180)181)137(242)195-103(45-25-30-59-175)145(250)222-131(91(10)232)164(269)218-119(136(241)191-73-125(235)219-129(89(8)230)163(268)213-118(133(177)238)78-273-275-82-122(158(263)220-127)217-155(260)114(74-226)209-135(240)98(176)40-31-60-187-167(178)179)79-274-276-80-120(214-142(247)101(43-23-28-57-173)196-147(252)109(67-93-36-17-15-18-37-93)203-134(239)88(7)193-162(267)130(90(9)231)224-159(123)264)156(261)199-100(42-22-27-56-172)139(244)207-112(70-96-72-186-84-192-96)150(255)212-116(76-228)153(258)201-107(54-65-272-12)144(249)194-99(41-21-26-55-171)138(243)205-111(69-95-50-52-97(234)53-51-95)148(253)197-105(47-33-62-189-169(182)183)140(245)204-108(66-85(3)4)146(251)211-117(77-229)154(259)206-110(149(254)216-121)68-94-38-19-16-20-39-94/h15-20,36-39,50-53,72,84-92,98-124,127-132,226-234H,13-14,21-35,40-49,54-71,73-83,171-176H2,1-12H3,(H2,177,238)(H,186,192)(H,191,241)(H,193,267)(H,194,249)(H,195,242)(H,196,252)(H,197,253)(H,198,257)(H,199,261)(H,200,262)(H,201,258)(H,202,265)(H,203,239)(H,204,245)(H,205,243)(H,206,259)(H,207,244)(H,208,266)(H,209,240)(H,210,246)(H,211,251)(H,212,255)(H,213,268)(H,214,247)(H,215,248)(H,216,254)(H,217,260)(H,218,269)(H,219,235)(H,220,263)(H,221,270)(H,222,250)(H,223,256)(H,224,264)(H,236,237)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t86-,87-,88-,89+,90+,91+,92+,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-,123-,124-,127-,128-,129-,130-,131-,132-/m0/s1
Show/Hide
|
||||||||||||||||||
InChIKey |
ZUXFPRXJKMTJBL-MAEYSYETSA-N
|
||||||||||||||||||
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
|
||||||||||||||||||
Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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 |
|
---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02933, Potassium voltage-gated channel subfamily A member 1
Protein ID: PT02298, Potassium voltage-gated channel subfamily A member 3