General Information of the Compound
| Compound ID |
CP0475944
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-33,39-bis(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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 |
C181H274N52O45S7
|
||||||||||||||||||
| Molecular Weight |
4122.971
|
||||||||||||||||||
| 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](Cc2c[nH]c4ccccc24)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/C181H274N52O45S7/c1-13-95(10)144-178(278)233-67-36-53-135(233)173(273)219-126(80-141(244)245)162(262)216-123(77-136(187)237)159(259)217-125(79-140(242)243)161(261)206-111(48-27-31-62-185)153(253)223-131-88-283-281-86-129(166(266)208-109(46-25-29-60-183)150(250)214-120(73-99-54-56-102(236)57-55-99)164(264)229-142(93(6)7)174(274)211-116(146(189)246)71-97-37-16-14-17-38-97)225-158(258)121(74-100-81-199-106-43-22-20-41-103(100)106)215-151(251)108(45-24-28-59-182)205-157(257)122(75-101-82-200-107-44-23-21-42-104(101)107)220-176(276)145(96(11)235)231-155(255)113(50-33-64-197-180(192)193)207-165(265)127(84-234)221-169(269)132-89-284-285-90-133(171(271)230-144)224-152(252)110(47-26-30-61-184)203-149(249)112(49-32-63-196-179(190)191)204-154(254)114(58-68-279-12)209-156(256)119(72-98-39-18-15-19-40-98)202-138(239)83-201-148(248)117(69-91(2)3)212-168(268)128(222-147(247)105(186)76-139(240)241)85-280-282-87-130(226-170(131)270)167(267)210-115(51-34-65-198-181(194)195)177(277)232-66-35-52-134(232)172(272)218-124(78-137(188)238)160(260)213-118(70-92(4)5)163(263)228-143(94(8)9)175(275)227-132/h14-23,37-44,54-57,81-82,91-96,105,108-135,142-145,199-200,234-236H,13,24-36,45-53,58-80,83-90,182-186H2,1-12H3,(H2,187,237)(H2,188,238)(H2,189,246)(H,201,248)(H,202,239)(H,203,249)(H,204,254)(H,205,257)(H,206,261)(H,207,265)(H,208,266)(H,209,256)(H,210,267)(H,211,274)(H,212,268)(H,213,260)(H,214,250)(H,215,251)(H,216,262)(H,217,259)(H,218,272)(H,219,273)(H,220,276)(H,221,269)(H,222,247)(H,223,253)(H,224,252)(H,225,258)(H,226,270)(H,227,275)(H,228,263)(H,229,264)(H,230,271)(H,231,255)(H,240,241)(H,242,243)(H,244,245)(H4,190,191,196)(H4,192,193,197)(H4,194,195,198)/t95-,96+,105-,108-,109-,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-,142-,143-,144-,145-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
INICYOQKCZRPDQ-WHTSWOLXSA-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