General Information of the Compound
| Compound ID |
CP0447940
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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]-45,92-bis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-69-(1H-indol-2-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 |
C181H269N51O45S7
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| Molecular Weight |
4103.924
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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](Cc4cc5ccccc5[nH]4)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]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C181H269N51O45S7/c1-13-95(10)145-179(277)232-64-35-51-136(232)174(272)217-126(79-142(243)244)163(261)214-123(76-137(187)236)160(258)215-125(78-141(241)242)162(260)205-112(47-27-31-60-185)154(252)222-132-87-282-280-85-130(167(265)207-110(45-25-29-58-183)151(249)212-120(70-99-52-54-104(235)55-53-99)165(263)228-143(93(6)7)175(273)209-116(147(189)245)68-97-36-16-14-17-37-97)224-158(256)121(72-101-80-197-108-43-23-21-41-105(101)108)213-152(250)109(44-24-28-57-182)204-159(257)122(74-103-81-194-90-199-103)218-177(275)146(96(11)234)230-156(254)114(49-33-62-196-181(192)193)206-166(264)128(83-233)220-170(268)133-88-283-284-89-134(172(270)229-145)223-153(251)111(46-26-30-59-184)202-150(248)113(48-32-61-195-180(190)191)203-155(253)115(56-65-278-12)208-157(255)119(69-98-38-18-15-19-39-98)201-139(238)82-198-149(247)117(66-91(2)3)210-168(266)129(221-148(246)106(186)75-140(239)240)84-279-281-86-131(225-171(132)269)169(267)219-127(73-102-71-100-40-20-22-42-107(100)200-102)178(276)231-63-34-50-135(231)173(271)216-124(77-138(188)237)161(259)211-118(67-92(4)5)164(262)227-144(94(8)9)176(274)226-133/h14-23,36-43,52-55,71,80-81,90-96,106,109-136,143-146,197,200,233-235H,13,24-35,44-51,56-70,72-79,82-89,182-186H2,1-12H3,(H2,187,236)(H2,188,237)(H2,189,245)(H,194,199)(H,198,247)(H,201,238)(H,202,248)(H,203,253)(H,204,257)(H,205,260)(H,206,264)(H,207,265)(H,208,255)(H,209,273)(H,210,266)(H,211,259)(H,212,249)(H,213,250)(H,214,261)(H,215,258)(H,216,271)(H,217,272)(H,218,275)(H,219,267)(H,220,268)(H,221,246)(H,222,252)(H,223,251)(H,224,256)(H,225,269)(H,226,274)(H,227,262)(H,228,263)(H,229,270)(H,230,254)(H,239,240)(H,241,242)(H,243,244)(H4,190,191,195)(H4,192,193,196)/t95-,96+,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,143-,144-,145-,146-/m0/s1
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| InChIKey |
ONNGJTYPNIINLE-UOZCUAPTSA-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