General Information of the Compound
| Compound ID |
CP0483541
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-4,45,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(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 |
C176H272N56O45S7
|
||||||||||||||||||
| Molecular Weight |
4116.928
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@@H](N)CC(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C176H272N56O45S7/c1-88(2)65-112-142(247)199-79-133(238)201-114(68-94-35-15-12-16-36-94)150(255)208-108(53-64-278-10)148(253)203-106(43-27-58-194-173(185)186)143(248)202-104(41-21-25-56-179)146(251)223-125-83-281-284-86-128-164(269)221-122(80-233)159(264)206-107(44-28-59-195-174(187)188)149(254)230-139(92(9)234)170(275)220-117(71-97-78-193-87-200-97)152(257)204-102(39-19-23-54-177)145(250)215-116(70-96-77-198-101-38-18-17-37-99(96)101)151(256)225-124(160(265)207-103(40-20-24-55-178)144(249)214-115(69-95-49-51-98(235)52-50-95)158(263)229-137(90(5)6)168(273)211-111(140(184)245)67-93-33-13-11-14-34-93)82-280-283-85-127(224-147(252)105(42-22-26-57-180)205-155(260)120(75-135(241)242)217-153(258)118(73-131(182)236)216-156(261)121(76-136(243)244)219-167(272)130-48-32-63-232(130)172(277)109(209-161(125)266)45-29-60-196-175(189)190)165(270)226-126(84-282-279-81-123(163(268)212-112)222-141(246)100(181)72-134(239)240)162(267)210-110(46-30-61-197-176(191)192)171(276)231-62-31-47-129(231)166(271)218-119(74-132(183)237)154(259)213-113(66-89(3)4)157(262)228-138(91(7)8)169(274)227-128/h11-18,33-38,49-52,77-78,87-92,100,102-130,137-139,198,233-235H,19-32,39-48,53-76,79-86,177-181H2,1-10H3,(H2,182,236)(H2,183,237)(H2,184,245)(H,193,200)(H,199,247)(H,201,238)(H,202,248)(H,203,253)(H,204,257)(H,205,260)(H,206,264)(H,207,265)(H,208,255)(H,209,266)(H,210,267)(H,211,273)(H,212,268)(H,213,259)(H,214,249)(H,215,250)(H,216,261)(H,217,258)(H,218,271)(H,219,272)(H,220,275)(H,221,269)(H,222,246)(H,223,251)(H,224,252)(H,225,256)(H,226,270)(H,227,274)(H,228,262)(H,229,263)(H,230,254)(H,239,240)(H,241,242)(H,243,244)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t92-,100+,102+,103+,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+,137+,138+,139+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VDZFYIRHQIKGSV-DRXUDOTMSA-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