General Information of the Compound
| Compound ID |
CP0414591
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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)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-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]-45,69,92-tris(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)-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 |
C177H274N54O45S7
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| Molecular Weight |
4102.941
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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](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](CCCCN)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/C177H274N54O45S7/c1-11-93(8)140-174(276)231-65-34-50-132(231)170(272)218-123(78-138(242)243)160(262)215-120(75-133(184)235)157(259)216-122(77-137(240)241)159(261)205-108(45-24-29-60-182)150(252)222-128-86-281-279-84-126(163(265)207-106(43-22-27-58-180)147(249)213-117(71-97-51-53-100(234)54-52-97)154(256)203-104(41-20-25-56-178)146(248)210-113(142(186)244)69-95-35-14-12-15-36-95)224-155(257)118(72-98-79-197-103-40-19-18-39-101(98)103)214-148(250)105(42-21-26-57-179)204-156(258)119(73-99-80-193-89-199-99)219-172(274)141(94(9)233)229-152(254)110(47-31-62-195-176(189)190)206-162(264)124(82-232)220-166(268)129-87-282-283-88-130(168(270)228-140)223-149(251)107(44-23-28-59-181)201-145(247)109(46-30-61-194-175(187)188)202-151(253)111(55-66-277-10)208-153(255)116(70-96-37-16-13-17-38-96)200-135(237)81-198-144(246)114(67-90(2)3)211-165(267)125(221-143(245)102(183)74-136(238)239)83-278-280-85-127(225-167(128)269)164(266)209-112(48-32-63-196-177(191)192)173(275)230-64-33-49-131(230)169(271)217-121(76-134(185)236)158(260)212-115(68-91(4)5)161(263)227-139(92(6)7)171(273)226-129/h12-19,35-40,51-54,79-80,89-94,102,104-132,139-141,197,232-234H,11,20-34,41-50,55-78,81-88,178-183H2,1-10H3,(H2,184,235)(H2,185,236)(H2,186,244)(H,193,199)(H,198,246)(H,200,237)(H,201,247)(H,202,253)(H,203,256)(H,204,258)(H,205,261)(H,206,264)(H,207,265)(H,208,255)(H,209,266)(H,210,248)(H,211,267)(H,212,260)(H,213,249)(H,214,250)(H,215,262)(H,216,259)(H,217,271)(H,218,272)(H,219,274)(H,220,268)(H,221,245)(H,222,252)(H,223,251)(H,224,257)(H,225,269)(H,226,273)(H,227,263)(H,228,270)(H,229,254)(H,238,239)(H,240,241)(H,242,243)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t93-,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-,132-,139-,140-,141-/m0/s1
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| InChIKey |
WDPDDVWETPWMCT-PNLFCMBSSA-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