General Information of the Compound
| Compound ID |
CP0944602
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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,86S,89S,92S,95S)-30-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]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)-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 |
C179H276N54O46S7
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| Molecular Weight |
4144.978
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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(=O)N[C@@H](C)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/C179H276N54O46S7/c1-14-93(10)141-176(279)233-64-35-50-132(233)171(274)218-123(77-138(244)245)160(263)215-120(74-133(185)237)157(260)216-122(76-137(242)243)159(262)206-108(45-26-30-59-183)150(253)223-128-85-284-282-83-126(164(267)208-106(43-24-28-57-181)147(250)213-117(70-98-51-53-101(236)54-52-98)162(265)229-139(91(6)7)172(275)219-116(69-97-38-19-16-20-39-97)153(256)201-94(11)143(187)246)225-155(258)118(71-99-78-198-104-41-22-21-40-102(99)104)214-148(251)105(42-23-27-56-180)205-156(259)119(72-100-79-194-88-200-100)220-174(277)142(95(12)235)231-152(255)110(47-32-61-196-178(190)191)207-163(266)124(81-234)221-167(270)129-86-285-286-87-130(169(272)230-141)224-149(252)107(44-25-29-58-182)203-146(249)109(46-31-60-195-177(188)189)204-151(254)111(55-65-280-13)209-154(257)115(68-96-36-17-15-18-37-96)202-135(239)80-199-145(248)113(66-89(2)3)211-166(269)125(222-144(247)103(184)73-136(240)241)82-281-283-84-127(226-168(128)271)165(268)210-112(48-33-62-197-179(192)193)175(278)232-63-34-49-131(232)170(273)217-121(75-134(186)238)158(261)212-114(67-90(4)5)161(264)228-140(92(8)9)173(276)227-129/h15-22,36-41,51-54,78-79,88-95,103,105-132,139-142,198,234-236H,14,23-35,42-50,55-77,80-87,180-184H2,1-13H3,(H2,185,237)(H2,186,238)(H2,187,246)(H,194,200)(H,199,248)(H,201,256)(H,202,239)(H,203,249)(H,204,254)(H,205,259)(H,206,262)(H,207,266)(H,208,267)(H,209,257)(H,210,268)(H,211,269)(H,212,261)(H,213,250)(H,214,251)(H,215,263)(H,216,260)(H,217,273)(H,218,274)(H,219,275)(H,220,277)(H,221,270)(H,222,247)(H,223,253)(H,224,252)(H,225,258)(H,226,271)(H,227,276)(H,228,264)(H,229,265)(H,230,272)(H,231,255)(H,240,241)(H,242,243)(H,244,245)(H4,188,189,195)(H4,190,191,196)(H4,192,193,197)/t93-,94-,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 |
SDMUPMWVJOBEGI-TXFVRRAOSA-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