General Information of the Compound
| Compound ID |
CP0859571
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| Compound Name |
2-[(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}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-22,36,95-tris(4-aminobutyl)-77-[(2S)-2-aminopropanamido]-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-16,60-bis(carbamoylmethyl)-19-(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-13-yl]acetic acid
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| Structure |
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| Formula |
C175H271N53O43S7
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| Molecular Weight |
4029.89
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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](C)N)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(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)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/C175H271N53O43S7/c1-14-92(10)138-172(271)228-64-35-50-130(228)167(266)214-121(76-135(237)238)156(255)211-118(73-131(181)232)153(252)212-120(75-134(235)236)155(254)201-106(45-26-30-59-179)147(246)218-126-84-276-274-82-124(160(259)203-104(43-24-28-57-177)144(243)209-115(70-97-51-53-100(231)54-52-97)158(257)224-136(90(6)7)168(267)206-111(140(183)239)68-95-36-17-15-18-37-95)220-151(250)116(71-98-77-194-102-41-22-21-40-101(98)102)210-145(244)103(42-23-27-56-176)200-152(251)117(72-99-78-190-87-196-99)215-170(269)139(94(12)230)226-149(248)108(47-32-61-192-174(186)187)202-159(258)122(80-229)216-163(262)127-85-277-278-86-128(165(264)225-138)219-146(245)105(44-25-29-58-178)198-143(242)107(46-31-60-191-173(184)185)199-148(247)109(55-65-272-13)204-150(249)114(69-96-38-19-16-20-39-96)197-133(234)79-195-142(241)112(66-88(2)3)207-162(261)123(217-141(240)93(11)180)81-273-275-83-125(221-164(126)263)161(260)205-110(48-33-62-193-175(188)189)171(270)227-63-34-49-129(227)166(265)213-119(74-132(182)233)154(253)208-113(67-89(4)5)157(256)223-137(91(8)9)169(268)222-127/h15-22,36-41,51-54,77-78,87-94,103-130,136-139,194,229-231H,14,23-35,42-50,55-76,79-86,176-180H2,1-13H3,(H2,181,232)(H2,182,233)(H2,183,239)(H,190,196)(H,195,241)(H,197,234)(H,198,242)(H,199,247)(H,200,251)(H,201,254)(H,202,258)(H,203,259)(H,204,249)(H,205,260)(H,206,267)(H,207,261)(H,208,253)(H,209,243)(H,210,244)(H,211,255)(H,212,252)(H,213,265)(H,214,266)(H,215,269)(H,216,262)(H,217,240)(H,218,246)(H,219,245)(H,220,250)(H,221,263)(H,222,268)(H,223,256)(H,224,257)(H,225,264)(H,226,248)(H,235,236)(H,237,238)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t92-,93-,94+,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-,130-,136-,137-,138-,139-/m0/s1
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| InChIKey |
BETFEHHPEATPLJ-KBJZMBIFSA-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