General Information of the Compound
| Compound ID |
CP0534548
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| 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-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33,42-bis(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
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| Structure |
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| Formula |
C183H274N54O44S7
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| Molecular Weight |
4159.008
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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](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=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
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| InChI |
InChI=1S/C183H274N54O44S7/c1-12-97(10)147-180(281)237-66-35-52-138(237)176(277)225-129(80-144(247)248)165(266)222-126(77-139(189)240)162(263)223-128(79-143(245)246)164(265)210-113(47-26-30-61-187)156(257)228-134-89-286-284-87-132(169(270)212-111(45-24-28-59-185)152(253)218-122(72-100-53-55-104(239)56-54-100)167(268)234-145(95(6)7)177(278)215-118(148(191)249)70-98-36-15-13-16-37-98)230-160(261)124(74-102-82-203-109-43-22-20-41-106(102)109)220-153(254)110(44-23-27-58-184)209-161(262)125(75-103-83-198-92-205-103)221-159(260)123(73-101-81-202-108-42-21-19-40-105(101)108)219-154(255)115(49-32-63-200-182(194)195)211-168(269)130(85-238)226-172(273)135-90-287-288-91-136(174(275)235-147)229-155(256)112(46-25-29-60-186)207-151(252)114(48-31-62-199-181(192)193)208-157(258)116(57-67-282-11)213-158(259)121(71-99-38-17-14-18-39-99)206-141(242)84-204-150(251)119(68-93(2)3)216-171(272)131(227-149(250)107(188)76-142(243)244)86-283-285-88-133(231-173(134)274)170(271)214-117(50-33-64-201-183(196)197)179(280)236-65-34-51-137(236)175(276)224-127(78-140(190)241)163(264)217-120(69-94(4)5)166(267)233-146(96(8)9)178(279)232-135/h13-22,36-43,53-56,81-83,92-97,107,110-138,145-147,202-203,238-239H,12,23-35,44-52,57-80,84-91,184-188H2,1-11H3,(H2,189,240)(H2,190,241)(H2,191,249)(H,198,205)(H,204,251)(H,206,242)(H,207,252)(H,208,258)(H,209,262)(H,210,265)(H,211,269)(H,212,270)(H,213,259)(H,214,271)(H,215,278)(H,216,272)(H,217,264)(H,218,253)(H,219,255)(H,220,254)(H,221,260)(H,222,266)(H,223,263)(H,224,276)(H,225,277)(H,226,273)(H,227,250)(H,228,257)(H,229,256)(H,230,261)(H,231,274)(H,232,279)(H,233,267)(H,234,268)(H,235,275)(H,243,244)(H,245,246)(H,247,248)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/t97-,107-,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-/m0/s1
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| InChIKey |
DXOIDXNPYTZMEK-KNSQQFJUSA-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