General Information of the Compound
| Compound ID |
CP0407551
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-4,86-dibenzyl-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]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C179H269N53O45S7
|
||||||||||||||||||
| Molecular Weight |
4107.916
|
||||||||||||||||||
| 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](Cc1ccccc1)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/C179H269N53O45S7/c1-91(2)67-115-146(247)199-82-137(238)201-117(70-97-37-16-12-17-38-97)154(255)208-112(56-66-278-10)152(253)203-110(47-30-61-195-177(188)189)147(248)202-108(45-24-28-59-182)150(251)223-130-87-282-284-89-132-168(269)221-126(83-233)163(264)206-111(48-31-62-196-178(190)191)153(254)230-143(95(9)234)174(275)219-120(74-101-81-194-90-200-101)156(257)204-106(43-22-26-57-180)149(250)214-119(73-100-80-198-105-42-21-20-41-103(100)105)155(256)225-128(164(265)207-107(44-23-27-58-181)148(249)213-118(71-99-52-54-102(235)55-53-99)162(263)229-141(93(5)6)172(273)210-114(144(187)245)69-96-35-14-11-15-36-96)85-280-283-88-131(224-151(252)109(46-25-29-60-183)205-159(260)123(78-139(241)242)216-157(258)121(76-135(185)236)215-160(261)124(79-140(243)244)218-171(272)134-51-34-65-232(134)176(277)125(220-167(130)268)72-98-39-18-13-19-40-98)169(270)226-129(86-281-279-84-127(166(267)211-115)222-145(246)104(184)75-138(239)240)165(266)209-113(49-32-63-197-179(192)193)175(276)231-64-33-50-133(231)170(271)217-122(77-136(186)237)158(259)212-116(68-92(3)4)161(262)228-142(94(7)8)173(274)227-132/h11-21,35-42,52-55,80-81,90-95,104,106-134,141-143,198,233-235H,22-34,43-51,56-79,82-89,180-184H2,1-10H3,(H2,185,236)(H2,186,237)(H2,187,245)(H,194,200)(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,210,273)(H,211,267)(H,212,259)(H,213,249)(H,214,250)(H,215,261)(H,216,258)(H,217,271)(H,218,272)(H,219,275)(H,220,268)(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)(H4,188,189,195)(H4,190,191,196)(H4,192,193,197)/t95-,104+,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+,132+,133+,134+,141+,142+,143+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RFVJVPQYBHFQMF-BVNDOHAASA-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