General Information of the Compound
| Compound ID |
CP0420126
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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,83S,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-[(2S)-butan-2-yl]-45,69,83,92-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 |
C180H280N56O45S7
|
||||||||||||||||||
| Molecular Weight |
4173.036
|
||||||||||||||||||
| 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)N[C@@H](CCCNC(N)=N)C(=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(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/C180H280N56O45S7/c1-13-94(10)141-176(281)236-66-35-51-133(236)171(276)222-124(79-138(246)247)160(265)219-121(76-134(186)240)157(262)220-123(78-137(244)245)159(264)207-108(45-25-29-60-184)150(255)226-129-86-286-284-84-127(164(269)210-106(43-23-27-58-182)146(251)217-118(72-98-52-54-101(239)55-53-98)162(267)232-139(92(6)7)172(277)213-114(143(188)248)70-96-36-16-14-17-37-96)228-155(260)119(73-99-80-202-104-41-21-20-40-102(99)104)218-147(252)105(42-22-26-57-181)206-156(261)120(74-100-81-197-89-203-100)223-174(279)142(95(11)238)234-152(257)111(48-32-63-200-179(193)194)209-163(268)125(82-237)224-167(272)130-87-287-288-88-131(169(274)233-141)227-149(254)107(44-24-28-59-183)204-145(250)109(46-30-61-198-177(189)190)205-151(256)112(56-67-282-12)211-154(259)117(71-97-38-18-15-19-39-97)216-148(253)110(47-31-62-199-178(191)192)208-153(258)115(68-90(2)3)215-166(271)126(225-144(249)103(185)75-136(242)243)83-283-285-85-128(229-168(129)273)165(270)212-113(49-33-64-201-180(195)196)175(280)235-65-34-50-132(235)170(275)221-122(77-135(187)241)158(263)214-116(69-91(4)5)161(266)231-140(93(8)9)173(278)230-130/h14-21,36-41,52-55,80-81,89-95,103,105-133,139-142,202,237-239H,13,22-35,42-51,56-79,82-88,181-185H2,1-12H3,(H2,186,240)(H2,187,241)(H2,188,248)(H,197,203)(H,204,250)(H,205,256)(H,206,261)(H,207,264)(H,208,258)(H,209,268)(H,210,269)(H,211,259)(H,212,270)(H,213,277)(H,214,263)(H,215,271)(H,216,253)(H,217,251)(H,218,252)(H,219,265)(H,220,262)(H,221,275)(H,222,276)(H,223,279)(H,224,272)(H,225,249)(H,226,255)(H,227,254)(H,228,260)(H,229,273)(H,230,278)(H,231,266)(H,232,267)(H,233,274)(H,234,257)(H,242,243)(H,244,245)(H,246,247)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)/t94-,95+,103-,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-,132-,133-,139-,140-,141-,142-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XINCOPAGFDEGQZ-WOCWBQIVSA-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