General Information of the Compound
| Compound ID |
CP0399110
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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-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)-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 |
C167H262N52O44S7
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| Molecular Weight |
3926.722
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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(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/C167H262N52O44S7/c1-13-86(10)131-164(263)219-58-31-44-122(219)160(259)205-113(70-128(230)231)149(248)202-110(67-123(173)223)146(245)203-112(69-127(228)229)148(247)193-99(39-22-26-53-171)140(239)209-118-78-268-266-76-116(153(252)195-97(37-20-24-51-169)137(236)200-107(63-89-45-47-92(222)48-46-89)151(250)214-129(84(6)7)133(175)232)211-144(243)108(64-90-71-186-95-35-18-17-34-93(90)95)201-138(237)96(36-19-23-50-168)192-145(244)109(65-91-72-182-81-188-91)206-162(261)132(87(11)221)217-142(241)101(41-28-55-184-166(178)179)194-152(251)114(74-220)207-156(255)119-79-269-270-80-120(158(257)216-131)210-139(238)98(38-21-25-52-170)190-136(235)100(40-27-54-183-165(176)177)191-141(240)102(49-59-264-12)196-143(242)106(62-88-32-15-14-16-33-88)189-125(225)73-187-135(234)104(60-82(2)3)198-155(254)115(208-134(233)94(172)66-126(226)227)75-265-267-77-117(212-157(118)256)154(253)197-103(42-29-56-185-167(180)181)163(262)218-57-30-43-121(218)159(258)204-111(68-124(174)224)147(246)199-105(61-83(4)5)150(249)215-130(85(8)9)161(260)213-119/h14-18,32-35,45-48,71-72,81-87,94,96-122,129-132,186,220-222H,13,19-31,36-44,49-70,73-80,168-172H2,1-12H3,(H2,173,223)(H2,174,224)(H2,175,232)(H,182,188)(H,187,234)(H,189,225)(H,190,235)(H,191,240)(H,192,244)(H,193,247)(H,194,251)(H,195,252)(H,196,242)(H,197,253)(H,198,254)(H,199,246)(H,200,236)(H,201,237)(H,202,248)(H,203,245)(H,204,258)(H,205,259)(H,206,261)(H,207,255)(H,208,233)(H,209,239)(H,210,238)(H,211,243)(H,212,256)(H,213,260)(H,214,250)(H,215,249)(H,216,257)(H,217,241)(H,226,227)(H,228,229)(H,230,231)(H4,176,177,183)(H4,178,179,184)(H4,180,181,185)/t86-,87+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,129-,130-,131-,132-/m0/s1
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| InChIKey |
YIWGSZZOKLZEFG-PXEKUZNTSA-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