General Information of the Compound
| Compound ID |
CP0452637
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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)-42-(2-carboxyethyl)-13,19-bis(carboxymethyl)-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 |
C177H271N53O46S7
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| Molecular Weight |
4101.909
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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](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=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/C177H271N53O46S7/c1-12-93(10)141-174(276)230-64-33-48-131(230)170(272)218-122(77-138(242)243)159(261)215-119(74-132(183)233)156(258)216-121(76-137(240)241)158(260)203-106(43-24-28-59-181)150(252)221-127-85-281-279-83-125(163(265)205-104(41-22-26-57-179)147(249)212-116(70-96-49-51-99(232)52-50-96)161(263)227-139(91(6)7)171(273)209-112(142(185)244)68-94-34-15-13-16-35-94)223-154(256)117(71-97-78-196-102-39-20-19-38-100(97)102)213-148(250)103(40-21-25-56-178)202-155(257)118(72-98-79-192-88-198-98)214-151(253)109(53-54-135(236)237)206-146(248)108(45-30-61-194-176(188)189)204-162(264)123(81-231)219-166(268)128-86-282-283-87-129(168(270)228-141)222-149(251)105(42-23-27-58-180)200-145(247)107(44-29-60-193-175(186)187)201-152(254)110(55-65-277-11)207-153(255)115(69-95-36-17-14-18-37-95)199-134(235)80-197-144(246)113(66-89(2)3)210-165(267)124(220-143(245)101(182)73-136(238)239)82-278-280-84-126(224-167(127)269)164(266)208-111(46-31-62-195-177(190)191)173(275)229-63-32-47-130(229)169(271)217-120(75-133(184)234)157(259)211-114(67-90(4)5)160(262)226-140(92(8)9)172(274)225-128/h13-20,34-39,49-52,78-79,88-93,101,103-131,139-141,196,231-232H,12,21-33,40-48,53-77,80-87,178-182H2,1-11H3,(H2,183,233)(H2,184,234)(H2,185,244)(H,192,198)(H,197,246)(H,199,235)(H,200,247)(H,201,254)(H,202,257)(H,203,260)(H,204,264)(H,205,265)(H,206,248)(H,207,255)(H,208,266)(H,209,273)(H,210,267)(H,211,259)(H,212,249)(H,213,250)(H,214,253)(H,215,261)(H,216,258)(H,217,271)(H,218,272)(H,219,268)(H,220,245)(H,221,252)(H,222,251)(H,223,256)(H,224,269)(H,225,274)(H,226,262)(H,227,263)(H,228,270)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t93-,101-,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-,131-,139-,140-,141-/m0/s1
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| InChIKey |
PAQMLZRPUJXEKV-AZNJJWNESA-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