General Information of the Compound
| Compound ID |
CP0385035
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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]-22,95-bis(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19,36-tris(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
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| Structure |
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| Formula |
C174H264N52O47S7
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| Molecular Weight |
4060.812
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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](CC(O)=O)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
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| InChI |
InChI=1S/C174H264N52O47S7/c1-13-89(10)137-171(273)226-59-32-46-127(226)166(268)212-118(73-134(239)240)155(257)208-114(69-128(179)230)151(253)210-116(71-132(235)236)153(255)198-102(41-24-27-54-177)145(247)216-123-81-278-276-79-121(159(261)200-100(39-22-25-52-175)143(245)206-111(65-93-47-49-96(229)50-48-93)157(259)222-135(87(6)7)167(269)203-107(139(181)241)63-91-33-16-14-17-34-91)218-149(251)112(66-94-74-192-99-38-21-20-37-97(94)99)207-154(256)117(72-133(237)238)209-150(252)113(67-95-75-188-84-194-95)213-169(271)138(90(11)228)224-147(249)104(43-29-56-190-173(184)185)199-158(260)119(77-227)214-162(264)124-82-279-280-83-125(164(266)223-137)217-144(246)101(40-23-26-53-176)196-142(244)103(42-28-55-189-172(182)183)197-146(248)105(51-60-274-12)201-148(250)110(64-92-35-18-15-19-36-92)195-130(232)76-193-141(243)108(61-85(2)3)204-161(263)120(215-140(242)98(178)68-131(233)234)78-275-277-80-122(219-163(123)265)160(262)202-106(44-30-57-191-174(186)187)170(272)225-58-31-45-126(225)165(267)211-115(70-129(180)231)152(254)205-109(62-86(4)5)156(258)221-136(88(8)9)168(270)220-124/h14-21,33-38,47-50,74-75,84-90,98,100-127,135-138,192,227-229H,13,22-32,39-46,51-73,76-83,175-178H2,1-12H3,(H2,179,230)(H2,180,231)(H2,181,241)(H,188,194)(H,193,243)(H,195,232)(H,196,244)(H,197,248)(H,198,255)(H,199,260)(H,200,261)(H,201,250)(H,202,262)(H,203,269)(H,204,263)(H,205,254)(H,206,245)(H,207,256)(H,208,257)(H,209,252)(H,210,253)(H,211,267)(H,212,268)(H,213,271)(H,214,264)(H,215,242)(H,216,247)(H,217,246)(H,218,251)(H,219,265)(H,220,270)(H,221,258)(H,222,259)(H,223,266)(H,224,249)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t89-,90+,98-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,135-,136-,137-,138-/m0/s1
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| InChIKey |
ZGWFPYHTAGTHNT-VVNVTDAASA-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