General Information of the Compound
| Compound ID |
CP0370379
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-84-(1H-imidazol-5-ylmethyl)-72,99-dimethyl-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 |
C163H270N54O47S7
|
||||||||||||||||||
| Molecular Weight |
3962.753
|
||||||||||||||||||
| 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](C)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/C163H270N54O47S7/c1-14-80(5)120-153(257)200-105(65-119(228)229)143(247)215-125(87(12)225)157(261)213-121(81(6)15-2)158(262)217-59-34-47-116(217)152(256)195-94(42-24-28-53-166)134(238)202-107(69-219)144(248)190-98(46-33-58-182-163(176)177)135(239)206-114-76-269-268-74-112-149(253)192-97(45-32-57-181-162(174)175)131(235)189-95(43-25-29-54-167)138(242)214-124(86(11)224)156(260)209-110(129(233)183-67-118(227)211-122(84(9)222)155(259)210-115(159(263)264)77-271-270-75-113(150(254)212-120)208-147(251)106(68-218)201-128(232)91(168)39-30-55-179-160(170)171)72-266-267-73-111(205-136(240)99(48-49-117(169)226)193-140(244)102(62-88-35-18-16-19-36-88)196-127(231)83(8)186-154(258)123(85(10)223)216-151(114)255)148(252)191-93(41-23-27-52-165)132(236)199-104(64-90-66-178-78-184-90)142(246)204-108(70-220)145(249)194-100(50-60-265-13)137(241)188-92(40-22-26-51-164)130(234)185-82(7)126(230)187-96(44-31-56-180-161(172)173)133(237)197-101(61-79(3)4)139(243)203-109(71-221)146(250)198-103(141(245)207-112)63-89-37-20-17-21-38-89/h16-21,35-38,66,78-87,91-116,120-125,218-225H,14-15,22-34,39-65,67-77,164-168H2,1-13H3,(H2,169,226)(H,178,184)(H,183,233)(H,185,234)(H,186,258)(H,187,230)(H,188,241)(H,189,235)(H,190,248)(H,191,252)(H,192,253)(H,193,244)(H,194,249)(H,195,256)(H,196,231)(H,197,237)(H,198,250)(H,199,236)(H,200,257)(H,201,232)(H,202,238)(H,203,243)(H,204,246)(H,205,240)(H,206,239)(H,207,245)(H,208,251)(H,209,260)(H,210,259)(H,211,227)(H,212,254)(H,213,261)(H,214,242)(H,215,247)(H,216,255)(H,228,229)(H,263,264)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H4,176,177,182)/t80-,81-,82-,83-,84+,85+,86+,87+,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-,120-,121-,122-,123-,124-,125-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CEWCTCXRVQGYIU-RUWANUCXSA-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