General Information of the Compound
| Compound ID |
CP0377129
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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]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-48-methyl-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 |
C176H271N53O44S7
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| Molecular Weight |
4057.9
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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](C)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/C176H271N53O44S7/c1-14-92(10)139-173(273)229-64-35-50-130(229)168(268)216-122(77-136(239)240)158(258)213-119(74-131(182)232)155(255)214-121(76-135(237)238)157(257)204-107(45-26-30-59-180)149(249)219-127-85-279-277-83-125(162(262)205-105(43-24-28-57-178)146(246)211-116(70-97-51-53-100(231)54-52-97)160(260)225-137(90(6)7)169(269)208-112(141(184)241)68-95-36-17-15-18-37-95)221-153(253)117(71-98-78-195-103-41-22-21-40-101(98)103)212-147(247)104(42-23-27-56-177)203-154(254)118(72-99-79-191-87-197-99)217-171(271)140(94(12)230)227-151(251)109(47-32-61-193-175(187)188)200-142(242)93(11)198-161(261)123-81-275-280-86-128(166(266)226-139)220-148(248)106(44-25-29-58-179)201-145(245)108(46-31-60-192-174(185)186)202-150(250)110(55-65-274-13)206-152(252)115(69-96-38-19-16-20-39-96)199-133(234)80-196-144(244)113(66-88(2)3)209-164(264)124(218-143(243)102(181)73-134(235)236)82-276-278-84-126(222-165(127)265)163(263)207-111(48-33-62-194-176(189)190)172(272)228-63-34-49-129(228)167(267)215-120(75-132(183)233)156(256)210-114(67-89(4)5)159(259)224-138(91(8)9)170(270)223-123/h15-22,36-41,51-54,78-79,87-94,102,104-130,137-140,195,230-231H,14,23-35,42-50,55-77,80-86,177-181H2,1-13H3,(H2,182,232)(H2,183,233)(H2,184,241)(H,191,197)(H,196,244)(H,198,261)(H,199,234)(H,200,242)(H,201,245)(H,202,250)(H,203,254)(H,204,257)(H,205,262)(H,206,252)(H,207,263)(H,208,269)(H,209,264)(H,210,256)(H,211,246)(H,212,247)(H,213,258)(H,214,255)(H,215,267)(H,216,268)(H,217,271)(H,218,243)(H,219,249)(H,220,248)(H,221,253)(H,222,265)(H,223,270)(H,224,259)(H,225,260)(H,226,266)(H,227,251)(H,235,236)(H,237,238)(H,239,240)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t92-,93-,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-,137-,138-,139-,140-/m0/s1
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| InChIKey |
BEWHLCNXECYMJX-DSYIRVKYSA-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