General Information of the Compound
| Compound ID |
CP0402932
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| Compound Name |
(3S)-3-amino-4-[[(1R,4S,7S,10S,13S,19S,22R,27R,30S,36S,39S,42S,45S,48R,51S,54S,57S,60S,63S,66S,69R,74R,77S,80S,83S,86S,89S,92S)-74-[[(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]-45,66,80-tris(4-aminobutyl)-10,60-bis(2-amino-2-oxoethyl)-36-benzyl-51-[(2S)-butan-2-yl]-19,42,89-tris(3-carbamimidamidopropyl)-57,63-bis(carboxymethyl)-86-[(1R)-1-hydroxyethyl]-92-(hydroxymethyl)-83-(1H-imidazol-5-ylmethyl)-54,77-bis(1H-indol-3-ylmethyl)-7,30-bis(2-methylpropyl)-39-(2-methylsulfanylethyl)-3,6,9,12,18,21,28,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosaoxo-4-propan-2-yl-24,25,71,72,96,97-hexathia-a,2,5,8,11,17,20,29,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosazatetracyclo[46.46.4.222,69.013,17]hectan-27-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C182H274N54O45S7
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| Molecular Weight |
4162.996
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| 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(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](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
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| InChI |
InChI=1S/C182H274N54O45S7/c1-13-95(10)145-177(279)223-123(72-101-80-202-108-43-23-21-41-105(101)108)158(260)220-128(78-142(247)248)164(266)219-125(75-137(188)240)161(263)221-127(77-141(245)246)163(265)209-112(47-27-31-60-186)154(256)227-133-87-286-284-85-131(168(270)211-110(45-25-29-58-184)151(253)217-121(70-99-52-54-103(239)55-53-99)166(268)233-143(93(6)7)175(277)214-117(147(190)249)68-97-36-16-14-17-37-97)229-159(261)122(71-100-79-201-107-42-22-20-40-104(100)107)218-152(254)109(44-24-28-57-183)208-160(262)124(73-102-81-197-90-204-102)224-178(280)146(96(11)238)235-156(258)114(49-33-62-199-181(193)194)210-167(269)129(83-237)225-171(273)134-88-287-288-89-135(173(275)234-145)228-153(255)111(46-26-30-59-185)206-150(252)113(48-32-61-198-180(191)192)207-155(257)115(56-65-282-12)212-157(259)120(69-98-38-18-15-19-39-98)205-139(242)82-203-149(251)118(66-91(2)3)215-170(272)130(226-148(250)106(187)74-140(243)244)84-283-285-86-132(230-172(133)274)169(271)213-116(50-34-63-200-182(195)196)179(281)236-64-35-51-136(236)174(276)222-126(76-138(189)241)162(264)216-119(67-92(4)5)165(267)232-144(94(8)9)176(278)231-134/h14-23,36-43,52-55,79-81,90-96,106,109-136,143-146,201-202,237-239H,13,24-35,44-51,56-78,82-89,183-187H2,1-12H3,(H2,188,240)(H2,189,241)(H2,190,249)(H,197,204)(H,203,251)(H,205,242)(H,206,252)(H,207,257)(H,208,262)(H,209,265)(H,210,269)(H,211,270)(H,212,259)(H,213,271)(H,214,277)(H,215,272)(H,216,264)(H,217,253)(H,218,254)(H,219,266)(H,220,260)(H,221,263)(H,222,276)(H,223,279)(H,224,280)(H,225,273)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,274)(H,231,278)(H,232,267)(H,233,268)(H,234,275)(H,235,258)(H,243,244)(H,245,246)(H,247,248)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t95-,96+,106-,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-,135-,136-,143-,144-,145-,146-/m0/s1
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| InChIKey |
KOHNKKCZGRTPTR-UOZCUAPTSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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