General Information of the Compound
| Compound ID |
CP0447928
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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)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33,54-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-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 |
C182H272N54O45S7
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| Molecular Weight |
4160.98
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4c[nH]c5ccccc45)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]2CCCN2C1=O
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| InChI |
InChI=1S/C182H272N54O45S7/c1-11-95(8)145-179(281)236-65-34-51-137(236)175(277)223-128(79-143(247)248)165(267)220-125(76-138(188)240)162(264)221-127(78-142(245)246)164(266)209-112(46-25-29-60-186)154(256)227-134-89-287-284-86-131(168(270)211-110(44-23-27-58-184)151(253)217-121(71-99-52-54-103(239)55-53-99)166(268)232-144(94(6)7)176(278)214-117(147(190)249)69-97-35-14-12-15-36-97)229-159(261)122(72-100-80-201-107-41-20-18-39-104(100)107)218-152(254)109(43-22-26-57-183)208-161(263)124(74-102-82-197-91-204-102)224-177(279)146(96(9)238)234-156(258)114(48-31-62-199-181(193)194)210-167(269)129(84-237)225-171(273)133-88-286-288-90-135(173(275)233-145)228-153(255)111(45-24-28-59-185)206-150(252)113(47-30-61-198-180(191)192)207-155(257)115(56-66-282-10)212-158(260)120(70-98-37-16-13-17-38-98)205-140(242)83-203-149(251)118(67-92(2)3)215-170(272)130(226-148(250)106(187)75-141(243)244)85-283-285-87-132(231-172(134)274)169(271)213-116(49-32-63-200-182(195)196)178(280)235-64-33-50-136(235)174(276)222-126(77-139(189)241)163(265)216-119(68-93(4)5)157(259)219-123(160(262)230-133)73-101-81-202-108-42-21-19-40-105(101)108/h12-21,35-42,52-55,80-82,91-96,106,109-137,144-146,201-202,237-239H,11,22-34,43-51,56-79,83-90,183-187H2,1-10H3,(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,208,263)(H,209,266)(H,210,269)(H,211,270)(H,212,260)(H,213,271)(H,214,278)(H,215,272)(H,216,265)(H,217,253)(H,218,254)(H,219,259)(H,220,267)(H,221,264)(H,222,276)(H,223,277)(H,224,279)(H,225,273)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,262)(H,231,274)(H,232,268)(H,233,275)(H,234,258)(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-,137-,144-,145-,146-/m0/s1
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| InChIKey |
BENAISSLCJROOE-CYKKEKOVSA-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