General Information of the Compound
| Compound ID |
CP0447946
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-4-(naphthalen-1-ylmethyl)-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 |
C183H271N53O45S7
|
||||||||||||||||||
| Molecular Weight |
4157.976
|
||||||||||||||||||
| 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](Cc4c[nH]cn4)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](Cc1cccc4ccccc14)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/C183H271N53O45S7/c1-93(2)69-119-150(251)203-84-141(242)205-121(72-99-37-15-12-16-38-99)158(259)212-116(58-68-282-10)156(257)207-114(49-30-63-199-181(192)193)151(252)206-112(47-23-27-61-186)154(255)227-134-89-286-288-91-136-172(273)225-130(85-237)167(268)210-115(50-31-64-200-182(194)195)157(258)234-147(97(9)238)178(279)223-124(76-104-83-198-92-204-104)160(261)208-110(45-21-25-59-184)153(254)218-123(75-103-82-202-109-44-20-19-43-107(103)109)159(260)229-132(168(269)211-111(46-22-26-60-185)152(253)217-122(73-100-54-56-105(239)57-55-100)166(267)233-145(95(5)6)176(277)214-118(148(191)249)71-98-35-13-11-14-36-98)87-284-287-90-135(228-155(256)113(48-24-28-62-187)209-163(264)127(80-143(245)246)220-161(262)125(78-139(189)240)219-164(265)128(81-144(247)248)222-175(276)138-53-34-67-236(138)180(281)129(224-171(134)272)74-102-41-29-40-101-39-17-18-42-106(101)102)173(274)230-133(88-285-283-86-131(170(271)215-119)226-149(250)108(188)77-142(243)244)169(270)213-117(51-32-65-201-183(196)197)179(280)235-66-33-52-137(235)174(275)221-126(79-140(190)241)162(263)216-120(70-94(3)4)165(266)232-146(96(7)8)177(278)231-136/h11-20,29,35-44,54-57,82-83,92-97,108,110-138,145-147,202,237-239H,21-28,30-34,45-53,58-81,84-91,184-188H2,1-10H3,(H2,189,240)(H2,190,241)(H2,191,249)(H,198,204)(H,203,251)(H,205,242)(H,206,252)(H,207,257)(H,208,261)(H,209,264)(H,210,268)(H,211,269)(H,212,259)(H,213,270)(H,214,277)(H,215,271)(H,216,263)(H,217,253)(H,218,254)(H,219,265)(H,220,262)(H,221,275)(H,222,276)(H,223,279)(H,224,272)(H,225,273)(H,226,250)(H,227,255)(H,228,256)(H,229,260)(H,230,274)(H,231,278)(H,232,266)(H,233,267)(H,234,258)(H,243,244)(H,245,246)(H,247,248)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/t97-,108+,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+,136+,137+,138+,145+,146+,147+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DCMQCUNWFWGVDN-LSFGJFRFSA-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