General Information of the Compound
| Compound ID |
CP0467969
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| Compound Name |
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25S,30R,33S,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-bis(carboxymethyl)-36-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-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 |
C178H275N55O45S7
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| Molecular Weight |
4129.967
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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(CCCN\C(NC)=N\C)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/C178H275N55O45S7/c1-15-93(10)140-174(278)233-64-35-50-131(233)169(273)219-122(77-137(244)245)158(262)216-119(74-132(183)237)155(259)217-121(76-136(242)243)157(261)205-106(44-26-29-58-181)149(253)223-127-85-283-281-83-125(162(266)208-104(42-24-27-56-179)146(250)214-116(70-97-51-53-100(236)54-52-97)160(264)229-138(91(6)7)170(274)211-112(142(185)246)68-95-36-18-16-19-37-95)225-153(257)117(71-98-78-199-103-41-23-22-40-101(98)103)215-147(251)108(47-32-62-198-178(192-12)193-13)206-154(258)118(72-99-79-194-88-201-99)220-172(276)141(94(11)235)231-151(255)109(46-31-60-196-176(188)189)207-161(265)123(81-234)221-165(269)128-86-284-285-87-129(167(271)230-140)224-148(252)105(43-25-28-57-180)203-145(249)107(45-30-59-195-175(186)187)204-150(254)110(55-65-279-14)209-152(256)115(69-96-38-20-17-21-39-96)202-134(239)80-200-144(248)113(66-89(2)3)212-164(268)124(222-143(247)102(182)73-135(240)241)82-280-282-84-126(226-166(127)270)163(267)210-111(48-33-61-197-177(190)191)173(277)232-63-34-49-130(232)168(272)218-120(75-133(184)238)156(260)213-114(67-90(4)5)159(263)228-139(92(8)9)171(275)227-128/h16-23,36-41,51-54,78-79,88-94,102,104-131,138-141,199,234-236H,15,24-35,42-50,55-77,80-87,179-182H2,1-14H3,(H2,183,237)(H2,184,238)(H2,185,246)(H,194,201)(H,200,248)(H,202,239)(H,203,249)(H,204,254)(H,205,261)(H,206,258)(H,207,265)(H,208,266)(H,209,256)(H,210,267)(H,211,274)(H,212,268)(H,213,260)(H,214,250)(H,215,251)(H,216,262)(H,217,259)(H,218,272)(H,219,273)(H,220,276)(H,221,269)(H,222,247)(H,223,253)(H,224,252)(H,225,257)(H,226,270)(H,227,275)(H,228,263)(H,229,264)(H,230,271)(H,231,255)(H,240,241)(H,242,243)(H,244,245)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H2,192,193,198)/t93-,94+,102-,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-,138-,139-,140-,141-/m0/s1
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| InChIKey |
ZLJLEHVUIQCDPZ-JXWJVMHISA-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