General Information of the Compound
Compound ID
CP0334816
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-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-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
C176H273N51O48S7
Molecular Weight
4095.898
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](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)Cc1cccc2ccccc12
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InChI
InChI=1S/C176H273N51O48S7/c1-13-89(5)134-167(268)210-119(74-133(239)240)157(258)225-139(95(11)235)171(272)223-135(90(6)14-2)172(273)227-66-35-51-130(227)166(267)204-107(46-25-29-61-179)147(248)212-121(78-229)158(259)199-111(50-34-65-192-176(187)188)148(249)216-128-85-280-279-83-126-163(264)201-109(48-32-63-190-174(183)184)143(244)197-108(47-26-30-62-180)151(252)224-138(94(10)234)170(271)219-124(142(243)193-76-132(238)221-136(92(8)232)169(270)220-129(173(274)275)86-282-281-84-127(164(265)222-134)218-161(262)120(77-228)211-141(242)104(181)72-100-42-31-41-99-40-21-22-43-103(99)100)81-277-278-82-125(215-149(250)112(56-57-131(182)237)202-153(254)115(69-96-36-17-15-18-37-96)205-140(241)91(7)195-168(269)137(93(9)233)226-165(128)266)162(263)200-106(45-24-28-60-178)145(246)209-118(73-101-75-189-87-194-101)156(257)214-122(79-230)159(260)203-113(58-67-276-12)150(251)196-105(44-23-27-59-177)144(245)207-117(71-98-52-54-102(236)55-53-98)154(255)198-110(49-33-64-191-175(185)186)146(247)206-114(68-88(3)4)152(253)213-123(80-231)160(261)208-116(155(256)217-126)70-97-38-19-16-20-39-97/h15-22,31,36-43,52-55,75,87-95,104-130,134-139,228-236H,13-14,23-30,32-35,44-51,56-74,76-86,177-181H2,1-12H3,(H2,182,237)(H,189,194)(H,193,243)(H,195,269)(H,196,251)(H,197,244)(H,198,255)(H,199,259)(H,200,263)(H,201,264)(H,202,254)(H,203,260)(H,204,267)(H,205,241)(H,206,247)(H,207,245)(H,208,261)(H,209,246)(H,210,268)(H,211,242)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t89-,90-,91-,92+,93+,94+,95+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,134-,135-,136-,137-,138-,139-/m0/s1
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InChIKey
FGRXJZGFNVYRRD-HQNLPAQRSA-N
Physicochemical Property
logP
-16.55079
Rotatable Bonds
65
Heavy Atom Count
282
Polar Areas
1624.85
Hydrogen Bond Donor Count
60
Hydrogen Bond Acceptor Count
62
Complexity
282

"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: 122187464
ChEMBL ID
CHEMBL3608318
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: 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 = 0.223 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.222 nM
2 IC50 = 0.248 nM