General Information of the Compound
| Compound ID |
CP0483542
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-22,36,89,95-tetrakis(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)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-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 |
C177H274N54O45S6
|
||||||||||||||||||
| Molecular Weight |
4070.874
|
||||||||||||||||||
| 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](CCCCN)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(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/C177H274N54O45S6/c1-12-93(10)140-174(276)231-65-35-51-131(231)169(271)217-122(77-137(242)243)158(260)214-119(74-132(184)235)155(257)215-121(76-136(240)241)157(259)205-108(46-25-30-60-182)150(252)221-127-85-280-278-83-125(162(264)207-106(44-23-28-58-180)147(249)212-116(70-97-52-54-100(234)55-53-97)160(262)227-138(91(6)7)170(272)209-112(142(186)244)68-95-36-15-13-16-37-95)223-153(255)117(71-98-78-197-103-41-20-19-40-101(98)103)213-148(250)105(43-22-27-57-179)204-154(256)118(72-99-79-193-88-199-99)218-172(274)141(94(11)233)229-151(253)110(48-32-62-195-176(189)190)206-161(263)123(81-232)219-165(267)128-86-281-282-87-129(167(269)228-140)222-149(251)107(45-24-29-59-181)201-146(248)109(47-31-61-194-175(187)188)202-145(247)104(42-21-26-56-178)203-152(254)115(69-96-38-17-14-18-39-96)200-134(237)80-198-144(246)113(66-89(2)3)210-164(266)124(220-143(245)102(183)73-135(238)239)82-277-279-84-126(224-166(127)268)163(265)208-111(49-33-63-196-177(191)192)173(275)230-64-34-50-130(230)168(270)216-120(75-133(185)236)156(258)211-114(67-90(4)5)159(261)226-139(92(8)9)171(273)225-128/h13-20,36-41,52-55,78-79,88-94,102,104-131,138-141,197,232-234H,12,21-35,42-51,56-77,80-87,178-183H2,1-11H3,(H2,184,235)(H2,185,236)(H2,186,244)(H,193,199)(H,198,246)(H,200,237)(H,201,248)(H,202,247)(H,203,254)(H,204,256)(H,205,259)(H,206,263)(H,207,264)(H,208,265)(H,209,272)(H,210,266)(H,211,258)(H,212,249)(H,213,250)(H,214,260)(H,215,257)(H,216,270)(H,217,271)(H,218,274)(H,219,267)(H,220,245)(H,221,252)(H,222,251)(H,223,255)(H,224,268)(H,225,273)(H,226,261)(H,227,262)(H,228,269)(H,229,253)(H,238,239)(H,240,241)(H,242,243)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t93-,94+,102-,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-,131-,138-,139-,140-,141-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RCRCHGWAFIYESR-PHGCRLBGSA-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