General Information of the Compound
| Compound ID |
CP0851084
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| Compound Name |
(3S)-3-amino-3-{[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,83S,86S,89S,92S,95S)-30-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-22,36,95-tris(4-aminobutyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-16,60-bis(carbamoylmethyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-83-methyl-57,80-bis(2-methylpropyl)-89-[2-(methylsulfanyl)ethyl]-2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96,103-octacosaoxo-54-(propan-2-yl)-27,28,74,75,99,100-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97,102-octacosaazapentacyclo[49.46.4.2^{25,72}.0^{6,10}.0^{63,67}]103n-77-yl]carbamoyl}propanoic acid
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| Structure |
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| Formula |
C177H273N53O45S7
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| Molecular Weight |
4087.926
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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)N[C@@H](C)C(=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](Cc2cnc[nH]2)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/C177H273N53O45S7/c1-14-92(10)139-174(275)230-64-35-50-131(230)169(270)216-122(77-136(240)241)158(259)213-119(74-132(183)234)155(256)214-121(76-135(238)239)157(258)202-107(45-26-30-59-181)148(249)220-127-84-280-278-82-125(162(263)204-105(43-24-28-57-179)145(246)211-116(70-97-51-53-100(233)54-52-97)160(261)226-137(90(6)7)170(271)207-112(141(185)242)68-95-36-17-15-18-37-95)222-153(254)117(71-98-78-196-103-41-22-21-40-101(98)103)212-146(247)104(42-23-27-56-178)201-154(255)118(72-99-79-192-87-197-99)217-172(273)140(94(12)232)228-150(251)109(47-32-61-194-176(188)189)203-161(262)123(80-231)218-165(266)128-85-281-282-86-129(167(268)227-139)221-147(248)106(44-25-29-58-180)199-144(245)108(46-31-60-193-175(186)187)200-149(250)110(55-65-276-13)205-152(253)115(69-96-38-19-16-20-39-96)208-142(243)93(11)198-151(252)113(66-88(2)3)210-164(265)124(219-143(244)102(182)73-134(236)237)81-277-279-83-126(223-166(127)267)163(264)206-111(48-33-62-195-177(190)191)173(274)229-63-34-49-130(229)168(269)215-120(75-133(184)235)156(257)209-114(67-89(4)5)159(260)225-138(91(8)9)171(272)224-128/h15-22,36-41,51-54,78-79,87-94,102,104-131,137-140,196,231-233H,14,23-35,42-50,55-77,80-86,178-182H2,1-13H3,(H2,183,234)(H2,184,235)(H2,185,242)(H,192,197)(H,198,252)(H,199,245)(H,200,250)(H,201,255)(H,202,258)(H,203,262)(H,204,263)(H,205,253)(H,206,264)(H,207,271)(H,208,243)(H,209,257)(H,210,265)(H,211,246)(H,212,247)(H,213,259)(H,214,256)(H,215,269)(H,216,270)(H,217,273)(H,218,266)(H,219,244)(H,220,249)(H,221,248)(H,222,254)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,251)(H,236,237)(H,238,239)(H,240,241)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t92-,93-,94+,102-,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-,137-,138-,139-,140-/m0/s1
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| InChIKey |
PSKZZUOZPPWVKB-RAKALRFTSA-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