General Information of the Compound
| Compound ID |
CP0434640
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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)-89-(2-carboxyethyl)-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)-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 |
C176H269N53O47S6
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| Molecular Weight |
4071.814
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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](CCC(O)=O)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]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C176H269N53O47S6/c1-12-91(10)139-173(276)229-63-33-48-129(229)168(271)215-120(75-136(242)243)157(260)212-117(72-130(182)233)154(257)213-119(74-135(240)241)156(259)202-105(43-24-28-58-180)148(251)219-125-83-280-278-81-123(161(264)204-103(41-22-26-56-178)145(248)210-114(68-95-49-51-98(232)52-50-95)159(262)225-137(89(6)7)169(272)207-110(141(184)244)66-93-34-15-13-16-35-93)221-152(255)115(69-96-76-195-101-39-20-19-38-99(96)101)211-146(249)102(40-21-25-55-177)201-153(256)116(70-97-77-191-86-197-97)216-171(274)140(92(11)231)227-150(253)107(45-30-60-193-175(187)188)203-160(263)121(79-230)217-164(267)126-84-281-282-85-127(166(269)226-139)220-147(250)104(42-23-27-57-179)199-144(247)106(44-29-59-192-174(185)186)200-149(252)108(53-54-133(236)237)205-151(254)113(67-94-36-17-14-18-37-94)198-132(235)78-196-143(246)111(64-87(2)3)208-163(266)122(218-142(245)100(181)71-134(238)239)80-277-279-82-124(222-165(125)268)162(265)206-109(46-31-61-194-176(189)190)172(275)228-62-32-47-128(228)167(270)214-118(73-131(183)234)155(258)209-112(65-88(4)5)158(261)224-138(90(8)9)170(273)223-126/h13-20,34-39,49-52,76-77,86-92,100,102-129,137-140,195,230-232H,12,21-33,40-48,53-75,78-85,177-181H2,1-11H3,(H2,182,233)(H2,183,234)(H2,184,244)(H,191,197)(H,196,246)(H,198,235)(H,199,247)(H,200,252)(H,201,256)(H,202,259)(H,203,263)(H,204,264)(H,205,254)(H,206,265)(H,207,272)(H,208,266)(H,209,258)(H,210,248)(H,211,249)(H,212,260)(H,213,257)(H,214,270)(H,215,271)(H,216,274)(H,217,267)(H,218,245)(H,219,251)(H,220,250)(H,221,255)(H,222,268)(H,223,273)(H,224,261)(H,225,262)(H,226,269)(H,227,253)(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 |
YVROFIHEQIYEOS-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