General Information of the Compound
| Compound ID |
CP0420633
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| Compound Name |
(3S)-3-amino-4-oxo-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)-22,36,95-tris(4-aminobutyl)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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]-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-(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]butanoic acid
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| Structure |
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| Formula |
C182H283N55O46S7
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| Molecular Weight |
4202.074
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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(=O)N[C@@H](CCCCN)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/C182H283N55O46S7/c1-13-96(10)144-179(283)237-67-36-52-135(237)174(278)222-126(80-141(248)249)163(267)219-123(77-136(189)241)160(264)220-125(79-140(246)247)162(266)210-111(47-26-31-62-187)153(257)227-131-88-288-286-86-129(167(271)212-109(45-24-29-60-185)150(254)217-120(73-100-53-55-103(240)56-54-100)165(269)233-142(94(6)7)175(279)223-119(72-99-39-18-15-19-40-99)157(261)206-107(146(191)250)43-22-27-58-183)229-158(262)121(74-101-81-202-106-42-21-20-41-104(101)106)218-151(255)108(44-23-28-59-184)209-159(263)122(75-102-82-198-91-204-102)224-177(281)145(97(11)239)235-155(259)113(49-33-64-200-181(194)195)211-166(270)127(84-238)225-170(274)132-89-289-290-90-133(172(276)234-144)228-152(256)110(46-25-30-61-186)207-149(253)112(48-32-63-199-180(192)193)208-154(258)114(57-68-284-12)213-156(260)118(71-98-37-16-14-17-38-98)205-138(243)83-203-148(252)116(69-92(2)3)215-169(273)128(226-147(251)105(188)76-139(244)245)85-285-287-87-130(230-171(131)275)168(272)214-115(50-34-65-201-182(196)197)178(282)236-66-35-51-134(236)173(277)221-124(78-137(190)242)161(265)216-117(70-93(4)5)164(268)232-143(95(8)9)176(280)231-132/h14-21,37-42,53-56,81-82,91-97,105,107-135,142-145,202,238-240H,13,22-36,43-52,57-80,83-90,183-188H2,1-12H3,(H2,189,241)(H2,190,242)(H2,191,250)(H,198,204)(H,203,252)(H,205,243)(H,206,261)(H,207,253)(H,208,258)(H,209,263)(H,210,266)(H,211,270)(H,212,271)(H,213,260)(H,214,272)(H,215,273)(H,216,265)(H,217,254)(H,218,255)(H,219,267)(H,220,264)(H,221,277)(H,222,278)(H,223,279)(H,224,281)(H,225,274)(H,226,251)(H,227,257)(H,228,256)(H,229,262)(H,230,275)(H,231,280)(H,232,268)(H,233,269)(H,234,276)(H,235,259)(H,244,245)(H,246,247)(H,248,249)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/t96-,97+,105-,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-,134-,135-,142-,143-,144-,145-/m0/s1
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| InChIKey |
DQUZUWDCGWQKLF-UHTHBPHISA-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