General Information of the Compound
| Compound ID |
CP0434639
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| Compound Name |
(4S)-4-amino-5-[[(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)-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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C177H273N53O45S7
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| Molecular Weight |
4087.926
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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)CCC(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/C177H273N53O45S7/c1-13-93(10)140-174(275)230-65-34-49-131(230)169(270)216-122(77-137(241)242)158(259)213-119(74-132(183)234)155(256)214-121(76-136(239)240)157(258)203-107(44-25-29-60-181)149(250)220-127-85-280-278-83-125(162(263)205-105(42-23-27-58-179)146(247)211-116(71-97-50-52-100(233)53-51-97)160(261)226-138(91(6)7)170(271)208-112(142(185)243)69-95-35-16-14-17-36-95)222-153(254)117(72-98-78-196-103-40-21-20-39-101(98)103)212-147(248)104(41-22-26-57-178)202-154(255)118(73-99-79-192-88-198-99)217-172(273)141(94(11)232)228-151(252)109(46-31-62-194-176(188)189)204-161(262)123(81-231)218-165(266)128-86-281-282-87-129(167(268)227-140)221-148(249)106(43-24-28-59-180)200-145(246)108(45-30-61-193-175(186)187)201-150(251)110(56-66-276-12)206-152(253)115(70-96-37-18-15-19-38-96)199-134(236)80-197-144(245)113(67-89(2)3)209-164(265)124(219-143(244)102(182)54-55-135(237)238)82-277-279-84-126(223-166(127)267)163(264)207-111(47-32-63-195-177(190)191)173(274)229-64-33-48-130(229)168(269)215-120(75-133(184)235)156(257)210-114(68-90(4)5)159(260)225-139(92(8)9)171(272)224-128/h14-21,35-40,50-53,78-79,88-94,102,104-131,138-141,196,231-233H,13,22-34,41-49,54-77,80-87,178-182H2,1-12H3,(H2,183,234)(H2,184,235)(H2,185,243)(H,192,198)(H,197,245)(H,199,236)(H,200,246)(H,201,251)(H,202,255)(H,203,258)(H,204,262)(H,205,263)(H,206,253)(H,207,264)(H,208,271)(H,209,265)(H,210,257)(H,211,247)(H,212,248)(H,213,259)(H,214,256)(H,215,269)(H,216,270)(H,217,273)(H,218,266)(H,219,244)(H,220,250)(H,221,249)(H,222,254)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,252)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t93-,94+,102-,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-,130-,131-,138-,139-,140-,141-/m0/s1
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| InChIKey |
KYZKCRSLRWNLNQ-PHGCRLBGSA-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