General Information of the Compound
| Compound ID |
CP0428557
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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-45,69,92-tris(3-carbamimidamidopropyl)-4-(2-carboxyethyl)-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 |
C175H267N53O47S7
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| Molecular Weight |
4089.854
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@@H](N)CC(O)=O
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| InChI |
InChI=1S/C175H267N53O47S7/c1-87(2)64-111-142(245)195-78-132(234)197-113(67-93-34-15-12-16-35-93)150(253)204-107(53-63-276-10)148(251)199-105(42-27-58-191-173(184)185)143(246)198-103(40-21-25-56-178)146(249)219-124-82-279-282-85-127-164(267)217-121(79-229)159(262)202-106(43-28-59-192-174(186)187)149(252)226-139(91(9)230)170(273)216-116(70-96-77-190-86-196-96)152(255)200-101(38-19-23-54-176)145(248)211-115(69-95-76-194-100-37-18-17-36-98(95)100)151(254)221-123(160(263)203-102(39-20-24-55-177)144(247)210-114(68-94-47-49-97(231)50-48-94)158(261)225-137(89(5)6)168(271)207-110(140(183)243)66-92-32-13-11-14-33-92)81-278-281-84-126(220-147(250)104(41-22-26-57-179)201-155(258)119(74-135(239)240)213-153(256)117(72-130(181)232)212-156(259)120(75-136(241)242)215-167(270)129-46-31-62-228(129)172(275)109(206-162(124)265)51-52-133(235)236)165(268)222-125(83-280-277-80-122(163(266)208-111)218-141(244)99(180)71-134(237)238)161(264)205-108(44-29-60-193-175(188)189)171(274)227-61-30-45-128(227)166(269)214-118(73-131(182)233)154(257)209-112(65-88(3)4)157(260)224-138(90(7)8)169(272)223-127/h11-18,32-37,47-50,76-77,86-91,99,101-129,137-139,194,229-231H,19-31,38-46,51-75,78-85,176-180H2,1-10H3,(H2,181,232)(H2,182,233)(H2,183,243)(H,190,196)(H,195,245)(H,197,234)(H,198,246)(H,199,251)(H,200,255)(H,201,258)(H,202,262)(H,203,263)(H,204,253)(H,205,264)(H,206,265)(H,207,271)(H,208,266)(H,209,257)(H,210,247)(H,211,248)(H,212,259)(H,213,256)(H,214,269)(H,215,270)(H,216,273)(H,217,267)(H,218,244)(H,219,249)(H,220,250)(H,221,254)(H,222,268)(H,223,272)(H,224,260)(H,225,261)(H,226,252)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t91-,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+,128+,129+,137+,138+,139+/m1/s1
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| InChIKey |
WNNMUDVPSLVEAV-MIVUJJEESA-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