General Information of the Compound
| Compound ID |
CP0882806
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| Compound Name |
(3S)-3-amino-3-{[(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-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-22,36,95-tris(4-aminobutyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-16,60-bis(carbamoylmethyl)-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)-89-[2-(methylsulfanyl)ethyl]-2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96,103-octacosaoxo-54-(propan-2-yl)-27,28,74,75,99,100-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97,102-octacosaazapentacyclo[49.46.4.2^{25,72}.0^{6,10}.0^{63,67}]103n-77-yl]carbamoyl}propanoic acid
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| Structure |
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| Formula |
C174H267N53O45S7
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| Molecular Weight |
4045.845
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=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
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| InChI |
InChI=1S/C174H267N53O45S7/c1-12-90(8)137-171(272)227-62-33-48-129(227)167(268)214-120(75-135(238)239)157(258)211-117(72-130(180)231)154(255)212-119(74-134(236)237)156(257)201-105(43-24-28-57-178)147(248)218-125-83-277-275-81-123(160(261)203-103(41-22-26-55-176)144(245)209-114(68-95-49-51-98(230)52-50-95)150(251)196-91(9)140(241)206-110(139(182)240)66-93-34-15-13-16-35-93)220-152(253)115(69-96-76-193-101-39-20-19-38-99(96)101)210-145(246)102(40-21-25-54-175)200-153(254)116(70-97-77-189-86-195-97)215-169(270)138(92(10)229)225-149(250)107(45-30-59-191-173(185)186)202-159(260)121(79-228)216-163(264)126-84-278-279-85-127(165(266)224-137)219-146(247)104(42-23-27-56-177)198-143(244)106(44-29-58-190-172(183)184)199-148(249)108(53-63-273-11)204-151(252)113(67-94-36-17-14-18-37-94)197-132(233)78-194-142(243)111(64-87(2)3)207-162(263)122(217-141(242)100(179)71-133(234)235)80-274-276-82-124(221-164(125)265)161(262)205-109(46-31-60-192-174(187)188)170(271)226-61-32-47-128(226)166(267)213-118(73-131(181)232)155(256)208-112(65-88(4)5)158(259)223-136(89(6)7)168(269)222-126/h13-20,34-39,49-52,76-77,86-92,100,102-129,136-138,193,228-230H,12,21-33,40-48,53-75,78-85,175-179H2,1-11H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,251)(H,197,233)(H,198,244)(H,199,249)(H,200,254)(H,201,257)(H,202,260)(H,203,261)(H,204,252)(H,205,262)(H,206,241)(H,207,263)(H,208,256)(H,209,245)(H,210,246)(H,211,258)(H,212,255)(H,213,267)(H,214,268)(H,215,270)(H,216,264)(H,217,242)(H,218,248)(H,219,247)(H,220,253)(H,221,265)(H,222,269)(H,223,259)(H,224,266)(H,225,250)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,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-,136-,137-,138-/m0/s1
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| InChIKey |
ZZXVDKIOWYIIOH-BYOGPTIUSA-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