General Information of the Compound
| Compound ID |
CP0858686
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| Compound Name |
(3S)-3-amino-4-[[(1S,4R,10R,13S,16R,19R,22R,25R,30S,33S,36R,39R,42S,45S,48R,51S,54S,57R,60S,63R,69R,72S,77R,80S,86S,89R,92S,95R)-30-[[(2R)-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]-39,45,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1S)-1-hydroxyethyl]-48-(hydroxymethyl)-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 |
C176H276N54O45S7
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| Molecular Weight |
4092.946
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| Canonical SMILES |
CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSC[C@H]3NC(=O)[C@H](C(C)C)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](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC3=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
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| InChI |
InChI=1S/C176H276N54O45S7/c1-13-92(10)138-172(275)230-66-35-51-129(230)167(270)217-120(78-135(241)242)156(259)214-117(75-130(182)234)153(256)215-119(77-134(239)240)155(258)203-105(45-25-29-60-180)148(251)220-125-85-280-278-83-123(160(263)205-103(43-23-27-58-178)145(248)212-115(72-96-52-54-98(233)55-53-96)158(261)226-136(90(6)7)168(271)209-111(140(184)243)70-94-36-16-14-17-37-94)222-152(255)116(73-97-79-197-101-41-21-20-40-99(97)101)213-146(249)102(42-22-26-57-177)200-144(247)107(47-31-62-194-174(187)188)207-170(273)139(93(11)232)228-150(253)108(48-32-63-195-175(189)190)204-159(262)121(81-231)218-163(266)126-86-281-282-87-127(165(268)227-138)221-147(250)104(44-24-28-59-179)201-143(246)106(46-30-61-193-173(185)186)202-149(252)109(56-67-276-12)206-151(254)114(71-95-38-18-15-19-39-95)199-132(236)80-198-142(245)112(68-88(2)3)210-162(265)122(219-141(244)100(181)74-133(237)238)82-277-279-84-124(223-164(125)267)161(264)208-110(49-33-64-196-176(191)192)171(274)229-65-34-50-128(229)166(269)216-118(76-131(183)235)154(257)211-113(69-89(4)5)157(260)225-137(91(8)9)169(272)224-126/h14-21,36-41,52-55,79,88-93,100,102-129,136-139,197,231-233H,13,22-35,42-51,56-78,80-87,177-181H2,1-12H3,(H2,182,234)(H2,183,235)(H2,184,243)(H,198,245)(H,199,236)(H,200,247)(H,201,246)(H,202,252)(H,203,258)(H,204,262)(H,205,263)(H,206,254)(H,207,273)(H,208,264)(H,209,271)(H,210,265)(H,211,257)(H,212,248)(H,213,249)(H,214,259)(H,215,256)(H,216,269)(H,217,270)(H,218,266)(H,219,244)(H,220,251)(H,221,250)(H,222,255)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,253)(H,237,238)(H,239,240)(H,241,242)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t92-,93-,100-,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+,136-,137-,138+,139-/m0/s1
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| InChIKey |
AOIFWXCWSQVNHX-HBDPCMCWSA-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