General Information of the Compound
| Compound ID |
CP0474141
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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,83S,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]-45,69,92-tris(3-carbamimidamidopropyl)-83-(2-carboxyethyl)-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 |
C179H275N53O47S7
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| Molecular Weight |
4145.962
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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)N[C@@H](CCC(O)=O)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](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/C179H275N53O47S7/c1-13-93(10)141-176(279)232-65-34-49-132(232)171(274)218-123(78-138(244)245)160(263)215-120(75-133(185)236)157(260)216-122(77-137(242)243)159(262)203-107(44-25-29-60-183)149(252)222-128-85-284-282-83-126(164(267)205-105(42-23-27-58-181)146(249)213-117(71-97-50-52-100(235)53-51-97)162(265)228-139(91(6)7)172(275)209-113(143(187)246)69-95-35-16-14-17-36-95)224-155(258)118(72-98-79-198-103-40-21-20-39-101(98)103)214-147(250)104(41-22-26-57-180)202-156(259)119(73-99-80-194-88-199-99)219-174(277)142(94(11)234)230-152(255)109(46-31-62-196-178(190)191)204-163(266)124(81-233)220-167(270)129-86-285-286-87-130(169(272)229-141)223-148(251)106(43-24-28-59-182)200-145(248)108(45-30-61-195-177(188)189)201-151(254)111(56-66-280-12)207-154(257)116(70-96-37-18-15-19-38-96)212-150(253)110(54-55-135(238)239)206-153(256)114(67-89(2)3)211-166(269)125(221-144(247)102(184)74-136(240)241)82-281-283-84-127(225-168(128)271)165(268)208-112(47-32-63-197-179(192)193)175(278)231-64-33-48-131(231)170(273)217-121(76-134(186)237)158(261)210-115(68-90(4)5)161(264)227-140(92(8)9)173(276)226-129/h14-21,35-40,50-53,79-80,88-94,102,104-132,139-142,198,233-235H,13,22-34,41-49,54-78,81-87,180-184H2,1-12H3,(H2,185,236)(H2,186,237)(H2,187,246)(H,194,199)(H,200,248)(H,201,254)(H,202,259)(H,203,262)(H,204,266)(H,205,267)(H,206,256)(H,207,257)(H,208,268)(H,209,275)(H,210,261)(H,211,269)(H,212,253)(H,213,249)(H,214,250)(H,215,263)(H,216,260)(H,217,273)(H,218,274)(H,219,277)(H,220,270)(H,221,247)(H,222,252)(H,223,251)(H,224,258)(H,225,271)(H,226,276)(H,227,264)(H,228,265)(H,229,272)(H,230,255)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,188,189,195)(H4,190,191,196)(H4,192,193,197)/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-,142-/m0/s1
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| InChIKey |
XKSDLTCCWVQKKY-NBIOIZIGSA-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