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
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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
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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
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InChIKey
ZUXFPRXJKMTJBL-MAEYSYETSA-N
Physicochemical Property
logP
-19.41922
Rotatable Bonds
68
Heavy Atom Count
278
Polar Areas
1675.47
Hydrogen Bond Donor Count
63
Hydrogen Bond Acceptor Count
63
Complexity
278

"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).

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PubChem ID
CID: 122187338
ChEMBL ID
CHEMBL3609087
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT02298, Potassium voltage-gated channel subfamily A member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 0.174 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.223 nM
2 IC50 = 0.278 nM