General Information of the Compound
| Compound ID |
CP0382877
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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]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57-methyl-80-(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 |
C173H265N53O45S7
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| Molecular Weight |
4031.818
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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](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](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/C173H265N53O45S7/c1-12-89(8)136-170(271)226-62-33-48-127(226)165(266)212-118(74-133(237)238)155(256)209-116(72-129(180)231)153(254)210-117(73-132(235)236)154(255)200-104(43-24-28-57-177)146(247)216-123-82-276-274-80-121(158(259)202-102(41-22-26-55-175)143(244)207-112(67-94-49-51-97(229)52-50-94)156(257)222-135(88(6)7)166(267)205-109(138(181)239)65-92-34-15-13-16-35-92)218-151(252)113(68-95-75-192-100-39-20-19-38-98(95)100)208-144(245)101(40-21-25-54-174)199-152(253)114(69-96-76-188-85-194-96)213-168(269)137(91(10)228)224-148(249)106(45-30-59-190-172(184)185)201-157(258)119(78-227)214-161(262)124-83-277-278-84-125(163(264)223-136)217-145(246)103(42-23-27-56-176)197-142(243)105(44-29-58-189-171(182)183)198-147(248)107(53-63-272-11)203-150(251)111(66-93-36-17-14-18-37-93)196-130(232)77-193-141(242)110(64-86(2)3)206-160(261)120(215-140(241)99(178)70-131(233)234)79-273-275-81-122(219-162(123)263)159(260)204-108(46-31-60-191-173(186)187)169(270)225-61-32-47-126(225)164(265)211-115(71-128(179)230)149(250)195-90(9)139(240)221-134(87(4)5)167(268)220-124/h13-20,34-39,49-52,75-76,85-91,99,101-127,134-137,192,227-229H,12,21-33,40-48,53-74,77-84,174-178H2,1-11H3,(H2,179,230)(H2,180,231)(H2,181,239)(H,188,194)(H,193,242)(H,195,250)(H,196,232)(H,197,243)(H,198,248)(H,199,253)(H,200,255)(H,201,258)(H,202,259)(H,203,251)(H,204,260)(H,205,267)(H,206,261)(H,207,244)(H,208,245)(H,209,256)(H,210,254)(H,211,265)(H,212,266)(H,213,269)(H,214,262)(H,215,241)(H,216,247)(H,217,246)(H,218,252)(H,219,263)(H,220,268)(H,221,240)(H,222,257)(H,223,264)(H,224,249)(H,233,234)(H,235,236)(H,237,238)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t89-,90-,91+,99-,101-,102-,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-,134-,135-,136-,137-/m0/s1
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| InChIKey |
HAYBJVDXQMNXOJ-GODGPPIMSA-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