General Information of the Compound
| Compound ID |
CP0180581
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-96-benzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-60-(2-carboxyethyl)-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C165H272N54O50S7
|
||||||||||||||||||
| Molecular Weight |
4036.788
|
||||||||||||||||||
| 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](CCC(O)=O)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C165H272N54O50S7/c1-13-80(5)122-155(262)202-106(65-121(233)234)145(252)217-127(86(11)227)159(266)215-123(81(6)14-2)160(267)219-59-30-41-117(219)154(261)197-94(36-20-24-53-168)135(242)204-108(69-221)146(253)191-98(40-29-58-184-165(178)179)136(243)209-115-76-274-273-74-113-151(258)193-96(38-27-56-182-163(174)175)131(238)189-95(37-21-25-54-169)140(247)216-126(85(10)226)158(265)211-111(130(237)185-67-119(230)213-124(83(8)224)157(264)212-116(161(268)269)77-276-275-75-114(152(259)214-122)210-149(256)107(68-220)203-129(236)91(170)33-26-55-181-162(172)173)72-271-272-73-112(207-137(244)99(46-48-118(171)229)194-142(249)103(62-87-31-16-15-17-32-87)198-128(235)82(7)187-156(263)125(84(9)225)218-153(115)260)150(257)192-93(35-19-23-52-167)133(240)201-105(64-89-66-180-78-186-89)144(251)206-110(71-223)148(255)196-101(50-60-270-12)139(246)188-92(34-18-22-51-166)132(239)200-104(63-88-42-44-90(228)45-43-88)143(250)190-97(39-28-57-183-164(176)177)134(241)199-102(61-79(3)4)141(248)205-109(70-222)147(254)195-100(138(245)208-113)47-49-120(231)232/h15-17,31-32,42-45,66,78-86,91-117,122-127,220-228H,13-14,18-30,33-41,46-65,67-77,166-170H2,1-12H3,(H2,171,229)(H,180,186)(H,185,237)(H,187,263)(H,188,246)(H,189,238)(H,190,250)(H,191,253)(H,192,257)(H,193,258)(H,194,249)(H,195,254)(H,196,255)(H,197,261)(H,198,235)(H,199,241)(H,200,239)(H,201,240)(H,202,262)(H,203,236)(H,204,242)(H,205,248)(H,206,251)(H,207,244)(H,208,245)(H,209,243)(H,210,256)(H,211,265)(H,212,264)(H,213,230)(H,214,259)(H,215,266)(H,216,247)(H,217,252)(H,218,260)(H,231,232)(H,233,234)(H,268,269)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t80-,81-,82-,83+,84+,85+,86+,91-,92-,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-,122-,123-,124-,125-,126-,127-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AAVNWPCABSDFAJ-SCYOSRLSSA-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