General Information of the Compound
| Compound ID |
CP0443464
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-amino-4-oxo-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)-22,36,95-tris(4-aminobutyl)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-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)-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]butanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C176H270N52O46S7
|
||||||||||||||||||
| Molecular Weight |
4074.883
|
||||||||||||||||||
| 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](Cc2cnc[nH]2)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(O)=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/C176H270N52O46S7/c1-13-92(10)139-172(272)228-63-34-49-130(228)167(267)213-120(76-136(239)240)156(256)210-117(73-131(182)232)153(253)211-119(75-135(237)238)155(255)201-106(44-25-29-58-180)147(247)218-126-84-279-277-82-124(160(260)203-104(42-23-27-56-178)144(244)208-114(68-96-50-52-99(231)53-51-96)158(258)224-137(90(6)7)168(268)215-121(173(273)274)69-95-37-18-15-19-38-95)220-151(251)115(70-97-77-194-102-40-21-20-39-100(97)102)209-145(245)103(41-22-26-55-177)200-152(252)116(71-98-78-190-87-196-98)214-170(270)140(93(11)230)226-149(249)108(46-31-60-192-175(186)187)202-159(259)122(80-229)216-163(263)127-85-280-281-86-128(165(265)225-139)219-146(246)105(43-24-28-57-179)198-143(243)107(45-30-59-191-174(184)185)199-148(248)109(54-64-275-12)204-150(250)113(67-94-35-16-14-17-36-94)197-133(234)79-195-142(242)111(65-88(2)3)206-162(262)123(217-141(241)101(181)72-134(235)236)81-276-278-83-125(221-164(126)264)161(261)205-110(47-32-61-193-176(188)189)171(271)227-62-33-48-129(227)166(266)212-118(74-132(183)233)154(254)207-112(66-89(4)5)157(257)223-138(91(8)9)169(269)222-127/h14-21,35-40,50-53,77-78,87-93,101,103-130,137-140,194,229-231H,13,22-34,41-49,54-76,79-86,177-181H2,1-12H3,(H2,182,232)(H2,183,233)(H,190,196)(H,195,242)(H,197,234)(H,198,243)(H,199,248)(H,200,252)(H,201,255)(H,202,259)(H,203,260)(H,204,250)(H,205,261)(H,206,262)(H,207,254)(H,208,244)(H,209,245)(H,210,256)(H,211,253)(H,212,266)(H,213,267)(H,214,270)(H,215,268)(H,216,263)(H,217,241)(H,218,247)(H,219,246)(H,220,251)(H,221,264)(H,222,269)(H,223,257)(H,224,258)(H,225,265)(H,226,249)(H,235,236)(H,237,238)(H,239,240)(H,273,274)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t92-,93+,101-,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-,140-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GUMIVJFWYYSBKF-PVMFBFNOSA-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