General Information of the Compound
| Compound ID |
CP0420127
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| Compound Name |
(3S)-3-acetamido-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)-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 |
C178H273N53O46S7
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| Molecular Weight |
4115.936
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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](CC(O)=O)NC(C)=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/C178H273N53O46S7/c1-14-93(10)141-175(277)231-64-35-50-132(231)170(272)217-123(77-138(243)244)159(261)214-119(73-133(183)236)155(257)215-122(76-137(241)242)158(260)204-107(45-26-30-59-182)149(251)220-128-85-282-279-82-125(163(265)206-105(43-24-28-57-180)146(248)212-116(70-98-51-53-101(235)54-52-98)161(263)227-139(91(6)7)171(273)209-112(143(185)245)68-96-36-17-15-18-37-96)222-153(255)117(71-99-78-196-103-41-22-21-40-102(99)103)213-147(249)104(42-23-27-56-179)203-154(256)118(72-100-79-192-88-198-100)218-173(275)142(94(11)233)229-151(253)109(47-32-61-194-177(188)189)205-162(264)124(81-232)219-166(268)129-86-283-284-87-130(168(270)228-141)221-148(250)106(44-25-29-58-181)201-145(247)108(46-31-60-193-176(186)187)202-150(252)110(55-65-278-13)207-152(254)115(69-97-38-19-16-20-39-97)200-135(238)80-197-144(246)113(66-89(2)3)210-165(267)127(223-157(259)121(75-136(239)240)199-95(12)234)84-281-280-83-126(224-167(128)269)164(266)208-111(48-33-62-195-178(190)191)174(276)230-63-34-49-131(230)169(271)216-120(74-134(184)237)156(258)211-114(67-90(4)5)160(262)226-140(92(8)9)172(274)225-129/h15-22,36-41,51-54,78-79,88-94,104-132,139-142,196,232-233,235H,14,23-35,42-50,55-77,80-87,179-182H2,1-13H3,(H2,183,236)(H2,184,237)(H2,185,245)(H,192,198)(H,197,246)(H,199,234)(H,200,238)(H,201,247)(H,202,252)(H,203,256)(H,204,260)(H,205,264)(H,206,265)(H,207,254)(H,208,266)(H,209,273)(H,210,267)(H,211,258)(H,212,248)(H,213,249)(H,214,261)(H,215,257)(H,216,271)(H,217,272)(H,218,275)(H,219,268)(H,220,251)(H,221,250)(H,222,255)(H,223,259)(H,224,269)(H,225,274)(H,226,262)(H,227,263)(H,228,270)(H,229,253)(H,239,240)(H,241,242)(H,243,244)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t93-,94+,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-,132-,139-,140-,141-,142-/m0/s1
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| InChIKey |
JLNQRKKMVFIJIG-YNJRXQHZSA-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