General Information of the Compound
| Compound ID |
CP0477813
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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]-45,69,89,92-tetrakis(3-carbamimidamidopropyl)-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)-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 |
C177H274N56O45S6
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| Molecular Weight |
4098.888
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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](CCCNC(N)=N)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/C177H274N56O45S6/c1-12-92(10)139-173(278)233-64-34-50-130(233)168(273)219-121(76-136(244)245)157(262)216-118(73-131(183)237)154(259)217-120(75-135(242)243)156(261)206-106(44-24-28-58-181)149(254)223-126-84-282-280-82-124(161(266)209-104(42-22-26-56-179)146(251)214-115(69-96-51-53-99(236)54-52-96)159(264)229-137(90(6)7)169(274)211-111(141(185)246)67-94-35-15-13-16-36-94)225-152(257)116(70-97-77-199-102-40-20-19-39-100(97)102)215-147(252)103(41-21-25-55-178)205-153(258)117(71-98-78-194-87-201-98)220-171(276)140(93(11)235)231-150(255)109(47-31-61-197-176(190)191)208-160(265)122(80-234)221-164(269)127-85-283-284-86-128(166(271)230-139)224-148(253)105(43-23-27-57-180)203-144(249)107(45-29-59-195-174(186)187)204-145(250)108(46-30-60-196-175(188)189)207-151(256)114(68-95-37-17-14-18-38-95)202-133(239)79-200-143(248)112(65-88(2)3)212-163(268)123(222-142(247)101(182)72-134(240)241)81-279-281-83-125(226-165(126)270)162(267)210-110(48-32-62-198-177(192)193)172(277)232-63-33-49-129(232)167(272)218-119(74-132(184)238)155(260)213-113(66-89(4)5)158(263)228-138(91(8)9)170(275)227-127/h13-20,35-40,51-54,77-78,87-93,101,103-130,137-140,199,234-236H,12,21-34,41-50,55-76,79-86,178-182H2,1-11H3,(H2,183,237)(H2,184,238)(H2,185,246)(H,194,201)(H,200,248)(H,202,239)(H,203,249)(H,204,250)(H,205,258)(H,206,261)(H,207,256)(H,208,265)(H,209,266)(H,210,267)(H,211,274)(H,212,268)(H,213,260)(H,214,251)(H,215,252)(H,216,262)(H,217,259)(H,218,272)(H,219,273)(H,220,276)(H,221,269)(H,222,247)(H,223,254)(H,224,253)(H,225,257)(H,226,270)(H,227,275)(H,228,263)(H,229,264)(H,230,271)(H,231,255)(H,240,241)(H,242,243)(H,244,245)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t92-,93+,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-,137-,138-,139-,140-/m0/s1
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| InChIKey |
ITARJOCIWWLQDZ-PVMFBFNOSA-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