General Information of the Compound
| Compound ID |
CP0407457
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| Compound Name |
(3S)-3-amino-4-[[(1R,4S,7S,10S,13S,19S,22R,27R,30S,36S,39S,42S,45S,48R,51S,54S,57S,60S,63S,66S,69R,74R,77S,80S,83S,86S,89S,92S)-74-[[(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]-45,66,80-tris(4-aminobutyl)-10,60-bis(2-amino-2-oxoethyl)-36-benzyl-51-[(2S)-butan-2-yl]-19,42,89-tris(3-carbamimidamidopropyl)-54-(2-carboxyethyl)-57,63-bis(carboxymethyl)-86-[(1R)-1-hydroxyethyl]-92-(hydroxymethyl)-83-(1H-imidazol-5-ylmethyl)-77-(1H-indol-3-ylmethyl)-7,30-bis(2-methylpropyl)-39-(2-methylsulfanylethyl)-3,6,9,12,18,21,28,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosaoxo-4-propan-2-yl-24,25,71,72,96,97-hexathia-a,2,5,8,11,17,20,29,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosazatetracyclo[46.46.4.222,69.013,17]hectan-27-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C176H271N53O47S7
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| Molecular Weight |
4105.897
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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(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](CCC(O)=O)NC1=O)C(C)C
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| InChI |
InChI=1S/C176H271N53O47S7/c1-13-91(10)139-171(274)206-108(52-53-133(236)237)149(252)214-121(75-136(242)243)158(261)213-118(72-130(182)233)155(258)215-120(74-135(240)241)157(260)202-105(43-25-29-58-180)148(251)220-126-83-281-279-81-124(162(265)204-103(41-23-27-56-178)145(248)211-115(68-95-48-50-98(232)51-49-95)160(263)226-137(89(6)7)169(272)208-111(141(184)244)66-93-34-16-14-17-35-93)222-153(256)116(69-96-76-195-101-39-21-20-38-99(96)101)212-146(249)102(40-22-26-55-177)201-154(257)117(70-97-77-191-86-197-97)217-172(275)140(92(11)231)228-151(254)107(45-31-60-193-175(187)188)203-161(264)122(79-230)218-165(268)127-84-282-283-85-128(167(270)227-139)221-147(250)104(42-24-28-57-179)199-144(247)106(44-30-59-192-174(185)186)200-150(253)109(54-63-277-12)205-152(255)114(67-94-36-18-15-19-37-94)198-132(235)78-196-143(246)112(64-87(2)3)209-164(267)123(219-142(245)100(181)71-134(238)239)80-278-280-82-125(223-166(126)269)163(266)207-110(46-32-61-194-176(189)190)173(276)229-62-33-47-129(229)168(271)216-119(73-131(183)234)156(259)210-113(65-88(4)5)159(262)225-138(90(8)9)170(273)224-127/h14-21,34-39,48-51,76-77,86-92,100,102-129,137-140,195,230-232H,13,22-33,40-47,52-75,78-85,177-181H2,1-12H3,(H2,182,233)(H2,183,234)(H2,184,244)(H,191,197)(H,196,246)(H,198,235)(H,199,247)(H,200,253)(H,201,257)(H,202,260)(H,203,264)(H,204,265)(H,205,255)(H,206,274)(H,207,266)(H,208,272)(H,209,267)(H,210,259)(H,211,248)(H,212,249)(H,213,261)(H,214,252)(H,215,258)(H,216,271)(H,217,275)(H,218,268)(H,219,245)(H,220,251)(H,221,250)(H,222,256)(H,223,269)(H,224,273)(H,225,262)(H,226,263)(H,227,270)(H,228,254)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t91-,92+,100-,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-,128-,129-,137-,138-,139-,140-/m0/s1
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| InChIKey |
ZVMCGNXPJMHLAT-DSIWUQKISA-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