General Information of the Compound
| Compound ID |
CP0462714
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-5-carbamimidamidopentanoyl]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-(naphthalen-1-ylmethyl)-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C177H276N54O48S6
|
||||||||||||||||||
| Molecular Weight |
4120.887
|
||||||||||||||||||
| 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](Cc4cccc5ccccc45)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C177H276N54O48S6/c1-12-89(5)134-167(272)214-119(74-133(243)244)157(262)229-139(95(11)239)171(276)227-135(90(6)13-2)172(277)231-67-35-52-130(231)166(271)207-107(47-24-28-61-180)147(252)216-121(78-233)158(263)203-111(51-34-66-196-177(190)191)148(253)220-128-85-283-282-83-126-163(268)205-109(49-32-64-194-175(186)187)143(248)200-108(48-25-29-62-181)150(255)228-138(94(10)238)170(275)223-124(142(247)197-76-132(242)225-136(92(8)236)169(274)224-129(173(278)279)86-285-284-84-127(164(269)226-134)222-161(266)120(77-232)215-141(246)104(182)44-31-63-193-174(184)185)81-280-281-82-125(219-149(254)112(57-58-131(183)241)206-152(257)114(69-96-36-16-14-17-37-96)208-140(245)91(7)199-168(273)137(93(9)237)230-165(128)270)162(267)204-106(46-23-27-60-179)145(250)213-118(73-101-75-192-87-198-101)156(261)218-123(80-235)160(265)212-117(72-100-42-30-41-99-40-20-21-43-103(99)100)155(260)201-105(45-22-26-59-178)144(249)210-116(71-98-53-55-102(240)56-54-98)153(258)202-110(50-33-65-195-176(188)189)146(251)209-113(68-88(3)4)151(256)217-122(79-234)159(264)211-115(154(259)221-126)70-97-38-18-15-19-39-97/h14-21,30,36-43,53-56,75,87-95,104-130,134-139,232-240H,12-13,22-29,31-35,44-52,57-74,76-86,178-182H2,1-11H3,(H2,183,241)(H,192,198)(H,197,247)(H,199,273)(H,200,248)(H,201,260)(H,202,258)(H,203,263)(H,204,267)(H,205,268)(H,206,257)(H,207,271)(H,208,245)(H,209,251)(H,210,249)(H,211,264)(H,212,265)(H,213,250)(H,214,272)(H,215,246)(H,216,252)(H,217,256)(H,218,261)(H,219,254)(H,220,253)(H,221,259)(H,222,266)(H,223,275)(H,224,274)(H,225,242)(H,226,269)(H,227,276)(H,228,255)(H,229,262)(H,230,270)(H,243,244)(H,278,279)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/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
Show/Hide
|
||||||||||||||||||
| InChIKey |
NSQPUHWCJPLGPR-HQNLPAQRSA-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