General Information of the Compound
Compound ID
CP0185774
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)-10,51,60,75,87-pentakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-96-benzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(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
Formula
C166H277N55O48S7
Molecular Weight
4035.848
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](CCCCN)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(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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InChI
InChI=1S/C166H277N55O48S7/c1-13-82(5)123-156(262)204-108(67-122(233)234)146(252)219-128(88(11)229)160(266)217-124(83(6)14-2)161(267)221-61-32-44-119(221)155(261)199-97(39-21-26-55-170)136(242)206-110(71-223)147(253)194-101(43-31-60-186-166(180)181)138(244)211-117-78-274-273-75-114-152(258)196-99(41-29-58-184-164(176)177)132(238)191-98(40-22-27-56-171)141(247)218-127(87(10)228)159(265)213-113(131(237)187-69-121(232)215-125(85(8)226)158(264)214-118(162(268)269)79-276-275-77-116(153(259)216-123)212-150(256)109(70-222)205-130(236)93(172)35-28-57-183-163(174)175)74-271-272-76-115(210-139(245)102(49-50-120(173)231)197-143(249)105(64-89-33-16-15-17-34-89)200-129(235)84(7)189-157(263)126(86(9)227)220-154(117)260)151(257)195-95(37-19-24-53-168)134(240)203-107(66-91-68-182-80-188-91)145(251)208-112(73-225)149(255)198-103(51-62-270-12)140(246)190-94(36-18-23-52-167)133(239)202-106(65-90-45-47-92(230)48-46-90)144(250)192-100(42-30-59-185-165(178)179)135(241)201-104(63-81(3)4)142(248)207-111(72-224)148(254)193-96(137(243)209-114)38-20-25-54-169/h15-17,33-34,45-48,68,80-88,93-119,123-128,222-230H,13-14,18-32,35-44,49-67,69-79,167-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,237)(H,189,263)(H,190,246)(H,191,238)(H,192,250)(H,193,254)(H,194,253)(H,195,257)(H,196,258)(H,197,249)(H,198,255)(H,199,261)(H,200,235)(H,201,241)(H,202,239)(H,203,240)(H,204,262)(H,205,236)(H,206,242)(H,207,248)(H,208,251)(H,209,243)(H,210,245)(H,211,244)(H,212,256)(H,213,265)(H,214,264)(H,215,232)(H,216,259)(H,217,266)(H,218,247)(H,219,252)(H,220,260)(H,233,234)(H,268,269)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,85+,86+,87+,88+,93-,94-,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-,123-,124-,125-,126-,127-,128-/m0/s1
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InChIKey
HWOSZLZJQKYXHL-JYYSZMBKSA-N
Physicochemical Property
logP
-20.79712
Rotatable Bonds
69
Heavy Atom Count
276
Polar Areas
1712.77
Hydrogen Bond Donor Count
64
Hydrogen Bond Acceptor Count
64
Complexity
276

"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: 122187331
ChEMBL ID
CHEMBL3609080
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 = 0.075 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 = 0.985 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.49 nM
2 IC50 = 11.8 nM