General Information of the Compound
| Compound ID |
CP0399103
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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-(1H-indol-3-yl)-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-4-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 |
C178H272N54O44S7
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| Molecular Weight |
4096.937
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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](Cc2c[nH]cn2)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](Cc2c[nH]c3ccccc23)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/C178H272N54O44S7/c1-13-93(10)141-175(276)232-63-36-53-132(232)170(271)218-123(76-138(242)243)159(260)215-120(73-133(184)235)156(257)216-122(75-137(240)241)158(259)205-108(48-27-31-58-182)150(251)222-128-85-281-279-83-126(163(264)207-106(46-25-29-56-180)148(249)214-118(70-98-78-198-104-44-23-21-42-101(98)104)161(262)228-139(91(6)7)171(272)210-113(143(186)244)67-95-37-16-14-17-38-95)224-154(255)117(69-97-77-197-103-43-22-20-41-100(97)103)213-147(248)105(45-24-28-55-179)204-155(256)119(71-99-79-193-88-200-99)219-173(274)142(94(11)234)230-152(253)110(50-33-60-195-177(189)190)206-162(263)124(81-233)220-166(267)129-86-282-283-87-130(168(269)229-141)223-149(250)107(47-26-30-57-181)202-146(247)109(49-32-59-194-176(187)188)203-151(252)111(54-64-277-12)208-153(254)116(68-96-39-18-15-19-40-96)201-135(237)80-199-145(246)114(65-89(2)3)211-165(266)125(221-144(245)102(183)72-136(238)239)82-278-280-84-127(225-167(128)268)164(265)209-112(51-34-61-196-178(191)192)174(275)231-62-35-52-131(231)169(270)217-121(74-134(185)236)157(258)212-115(66-90(4)5)160(261)227-140(92(8)9)172(273)226-129/h14-23,37-44,77-79,88-94,102,105-132,139-142,197-198,233-234H,13,24-36,45-76,80-87,179-183H2,1-12H3,(H2,184,235)(H2,185,236)(H2,186,244)(H,193,200)(H,199,246)(H,201,237)(H,202,247)(H,203,252)(H,204,256)(H,205,259)(H,206,263)(H,207,264)(H,208,254)(H,209,265)(H,210,272)(H,211,266)(H,212,258)(H,213,248)(H,214,249)(H,215,260)(H,216,257)(H,217,270)(H,218,271)(H,219,274)(H,220,267)(H,221,245)(H,222,251)(H,223,250)(H,224,255)(H,225,268)(H,226,273)(H,227,261)(H,228,262)(H,229,269)(H,230,253)(H,238,239)(H,240,241)(H,242,243)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t93-,94+,102-,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-,132-,139-,140-,141-,142-/m0/s1
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| InChIKey |
QGBRRVAPLAABGA-PFPFSGNYSA-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