General Information of the Compound
| Compound ID |
CP0399105
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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)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-33-(naphthalen-1-ylmethyl)-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 |
C178H272N52O45S7
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| Molecular Weight |
4084.922
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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](Cc2cccc4ccccc24)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)C(C)C
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| InChI |
InChI=1S/C178H272N52O45S7/c1-13-94(10)141-175(275)230-66-35-52-132(230)170(270)216-123(79-138(241)242)159(259)213-120(76-133(184)234)156(256)214-122(78-137(239)240)158(258)203-108(47-25-29-61-182)150(250)220-128-86-280-278-84-126(163(263)205-106(45-23-27-59-180)147(247)211-117(72-98-53-55-102(233)56-54-98)161(261)226-139(92(6)7)171(271)208-113(143(186)243)70-96-36-16-14-17-37-96)222-154(254)118(73-100-42-30-41-99-40-20-21-43-103(99)100)212-148(248)105(44-22-26-58-179)202-155(255)119(74-101-80-193-89-198-101)217-173(273)142(95(11)232)228-152(252)110(49-32-63-195-177(189)190)204-162(262)124(82-231)218-166(266)129-87-281-282-88-130(168(268)227-141)221-149(249)107(46-24-28-60-181)200-146(246)109(48-31-62-194-176(187)188)201-151(251)111(57-67-276-12)206-153(253)116(71-97-38-18-15-19-39-97)199-135(236)81-197-145(245)114(68-90(2)3)209-165(265)125(219-144(244)104(183)75-136(237)238)83-277-279-85-127(223-167(128)267)164(264)207-112(50-33-64-196-178(191)192)174(274)229-65-34-51-131(229)169(269)215-121(77-134(185)235)157(257)210-115(69-91(4)5)160(260)225-140(93(8)9)172(272)224-129/h14-21,30,36-43,53-56,80,89-95,104-132,139-142,231-233H,13,22-29,31-35,44-52,57-79,81-88,179-183H2,1-12H3,(H2,184,234)(H2,185,235)(H2,186,243)(H,193,198)(H,197,245)(H,199,236)(H,200,246)(H,201,251)(H,202,255)(H,203,258)(H,204,262)(H,205,263)(H,206,253)(H,207,264)(H,208,271)(H,209,265)(H,210,257)(H,211,247)(H,212,248)(H,213,259)(H,214,256)(H,215,269)(H,216,270)(H,217,273)(H,218,266)(H,219,244)(H,220,250)(H,221,249)(H,222,254)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,252)(H,237,238)(H,239,240)(H,241,242)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t94-,95+,104-,105-,106-,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-,139-,140-,141-,142-/m0/s1
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| InChIKey |
AONTVBFGKYHVMG-UVQARLOGSA-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