General Information of the Compound
| Compound ID |
CP0385036
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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]-45,92-bis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-69-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-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 |
C178H275N53O45S7
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| Molecular Weight |
4101.953
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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](CCCN\C(NC)=N\C)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](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/C178H275N53O45S7/c1-15-94(10)141-175(276)231-65-36-51-132(231)170(271)217-123(78-138(242)243)159(260)214-120(75-133(184)235)156(257)215-122(77-137(240)241)158(259)204-108(46-27-31-60-182)150(251)221-128-86-281-279-84-126(163(264)206-106(44-25-29-58-180)147(248)212-117(71-98-52-54-101(234)55-53-98)161(262)227-139(92(6)7)171(272)209-113(143(186)244)69-96-37-18-16-19-38-96)223-154(255)118(72-99-79-197-104-42-23-22-41-102(99)104)213-148(249)105(43-24-28-57-179)203-155(256)119(73-100-80-193-89-199-100)218-173(274)142(95(11)233)229-152(253)110(48-33-62-195-177(189)190)205-162(263)124(82-232)219-166(267)129-87-282-283-88-130(168(269)228-141)222-149(250)107(45-26-30-59-181)201-146(247)109(47-32-61-194-176(187)188)202-151(252)111(56-66-277-14)207-153(254)116(70-97-39-20-17-21-40-97)200-135(237)81-198-145(246)114(67-90(2)3)210-165(266)125(220-144(245)103(183)74-136(238)239)83-278-280-85-127(224-167(128)268)164(265)208-112(49-34-63-196-178(191-12)192-13)174(275)230-64-35-50-131(230)169(270)216-121(76-134(185)236)157(258)211-115(68-91(4)5)160(261)226-140(93(8)9)172(273)225-129/h16-23,37-42,52-55,79-80,89-95,103,105-132,139-142,197,232-234H,15,24-36,43-51,56-78,81-88,179-183H2,1-14H3,(H2,184,235)(H2,185,236)(H2,186,244)(H,193,199)(H,198,246)(H,200,237)(H,201,247)(H,202,252)(H,203,256)(H,204,259)(H,205,263)(H,206,264)(H,207,254)(H,208,265)(H,209,272)(H,210,266)(H,211,258)(H,212,248)(H,213,249)(H,214,260)(H,215,257)(H,216,270)(H,217,271)(H,218,274)(H,219,267)(H,220,245)(H,221,251)(H,222,250)(H,223,255)(H,224,268)(H,225,273)(H,226,261)(H,227,262)(H,228,269)(H,229,253)(H,238,239)(H,240,241)(H,242,243)(H4,187,188,194)(H4,189,190,195)(H2,191,192,196)/t94-,95+,103-,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 |
FYISQNWWCJCJBP-QTUWYBHWSA-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