General Information of the Compound
| Compound ID |
CP0401788
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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-naphthalen-1-yl-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 |
C180H273N53O44S7
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| Molecular Weight |
4107.96
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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](Cc2cccc3ccccc23)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/C180H273N53O44S7/c1-13-95(10)143-177(277)233-66-37-56-134(233)172(272)219-125(79-140(243)244)161(261)216-122(76-135(186)236)158(258)217-124(78-139(241)242)160(260)206-110(51-27-31-61-184)152(252)223-130-87-282-280-85-128(165(265)208-108(49-25-29-59-182)150(250)214-119(72-100-44-32-43-99-42-20-21-45-103(99)100)163(263)229-141(93(6)7)173(273)211-115(145(188)245)70-97-38-16-14-17-39-97)225-156(256)120(73-101-80-199-106-47-23-22-46-104(101)106)215-149(249)107(48-24-28-58-181)205-157(257)121(74-102-81-195-90-201-102)220-175(275)144(96(11)235)231-154(254)112(53-34-63-197-179(191)192)207-164(264)126(83-234)221-168(268)131-88-283-284-89-132(170(270)230-143)224-151(251)109(50-26-30-60-183)203-148(248)111(52-33-62-196-178(189)190)204-153(253)113(57-67-278-12)209-155(255)118(71-98-40-18-15-19-41-98)202-137(238)82-200-147(247)116(68-91(2)3)212-167(267)127(222-146(246)105(185)75-138(239)240)84-279-281-86-129(226-169(130)269)166(266)210-114(54-35-64-198-180(193)194)176(276)232-65-36-55-133(232)171(271)218-123(77-136(187)237)159(259)213-117(69-92(4)5)162(262)228-142(94(8)9)174(274)227-131/h14-23,32,38-47,80-81,90-96,105,107-134,141-144,199,234-235H,13,24-31,33-37,48-79,82-89,181-185H2,1-12H3,(H2,186,236)(H2,187,237)(H2,188,245)(H,195,201)(H,200,247)(H,202,238)(H,203,248)(H,204,253)(H,205,257)(H,206,260)(H,207,264)(H,208,265)(H,209,255)(H,210,266)(H,211,273)(H,212,267)(H,213,259)(H,214,250)(H,215,249)(H,216,261)(H,217,258)(H,218,271)(H,219,272)(H,220,275)(H,221,268)(H,222,246)(H,223,252)(H,224,251)(H,225,256)(H,226,269)(H,227,274)(H,228,262)(H,229,263)(H,230,270)(H,231,254)(H,239,240)(H,241,242)(H,243,244)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t95-,96+,105-,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-,133-,134-,141-,142-,143-,144-/m0/s1
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| InChIKey |
LLCJMXUOUAGOJT-NNNUVSCKSA-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