General Information of the Compound
| Compound ID |
CP0491025
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-39-(naphthalen-1-ylmethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C183H275N51O45S7
|
||||||||||||||||||
| Molecular Weight |
4133.994
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C183H275N51O45S7/c1-13-97(10)146-180(279)234-70-37-56-137(234)175(274)220-128(83-143(245)246)164(263)217-125(80-138(189)238)161(260)218-127(82-142(243)244)163(262)207-113(51-27-31-65-187)155(254)224-133-90-284-282-88-131(168(267)209-111(49-25-29-63-185)152(251)215-122(76-101-57-59-105(237)60-58-101)166(265)230-144(95(6)7)176(275)212-118(148(191)247)74-99-38-16-14-17-39-99)226-160(259)124(78-104-84-201-109-47-23-22-46-107(104)109)216-153(252)110(48-24-28-62-184)206-159(258)123(77-103-44-32-43-102-42-20-21-45-106(102)103)221-178(277)147(98(11)236)232-157(256)115(53-34-67-199-182(194)195)208-167(266)129(86-235)222-171(270)134-91-285-286-92-135(173(272)231-146)225-154(253)112(50-26-30-64-186)204-151(250)114(52-33-66-198-181(192)193)205-156(255)116(61-71-280-12)210-158(257)121(75-100-40-18-15-19-41-100)203-140(240)85-202-150(249)119(72-93(2)3)213-170(269)130(223-149(248)108(188)79-141(241)242)87-281-283-89-132(227-172(133)271)169(268)211-117(54-35-68-200-183(196)197)179(278)233-69-36-55-136(233)174(273)219-126(81-139(190)239)162(261)214-120(73-94(4)5)165(264)229-145(96(8)9)177(276)228-134/h14-23,32,38-47,57-60,84,93-98,108,110-137,144-147,201,235-237H,13,24-31,33-37,48-56,61-83,85-92,184-188H2,1-12H3,(H2,189,238)(H2,190,239)(H2,191,247)(H,202,249)(H,203,240)(H,204,250)(H,205,255)(H,206,258)(H,207,262)(H,208,266)(H,209,267)(H,210,257)(H,211,268)(H,212,275)(H,213,269)(H,214,261)(H,215,251)(H,216,252)(H,217,263)(H,218,260)(H,219,273)(H,220,274)(H,221,277)(H,222,270)(H,223,248)(H,224,254)(H,225,253)(H,226,259)(H,227,271)(H,228,276)(H,229,264)(H,230,265)(H,231,272)(H,232,256)(H,241,242)(H,243,244)(H,245,246)(H4,192,193,198)(H4,194,195,199)(H4,196,197,200)/t97-,98+,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,144-,145-,146-,147-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XJXFPLHCRFQLST-AMOKUYCZSA-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: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha