General Information of the Compound
| Compound ID |
CP0510124
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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]-5-carbamimidamido-1-oxopentan-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 |
C173H274N56O44S7
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| Molecular Weight |
4066.912
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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](CCCNC(N)=N)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/C173H274N56O44S7/c1-13-90(10)135-169(273)229-62-35-51-126(229)164(268)215-117(74-132(239)240)154(258)212-114(71-127(179)232)151(255)213-116(73-131(237)238)153(257)203-102(45-25-29-56-177)144(248)219-122-82-278-276-80-120(157(261)205-99(42-22-26-53-174)140(244)201-104(47-31-58-192-171(184)185)146(250)224-133(88(6)7)165(269)208-108(137(181)241)66-92-36-16-14-17-37-92)221-149(253)112(68-94-75-195-98-41-21-20-40-96(94)98)211-142(246)100(43-23-27-54-175)202-150(254)113(69-95-76-190-85-197-95)216-167(271)136(91(11)231)227-147(251)105(48-32-59-193-172(186)187)204-156(260)118(78-230)217-160(264)123-83-279-280-84-124(162(266)226-135)220-143(247)101(44-24-28-55-176)199-141(245)103(46-30-57-191-170(182)183)200-145(249)106(52-63-274-12)206-148(252)111(67-93-38-18-15-19-39-93)198-129(234)77-196-139(243)109(64-86(2)3)209-159(263)119(218-138(242)97(178)70-130(235)236)79-275-277-81-121(222-161(122)265)158(262)207-107(49-33-60-194-173(188)189)168(272)228-61-34-50-125(228)163(267)214-115(72-128(180)233)152(256)210-110(65-87(4)5)155(259)225-134(89(8)9)166(270)223-123/h14-21,36-41,75-76,85-91,97,99-126,133-136,195,230-231H,13,22-35,42-74,77-84,174-178H2,1-12H3,(H2,179,232)(H2,180,233)(H2,181,241)(H,190,197)(H,196,243)(H,198,234)(H,199,245)(H,200,249)(H,201,244)(H,202,254)(H,203,257)(H,204,260)(H,205,261)(H,206,252)(H,207,262)(H,208,269)(H,209,263)(H,210,256)(H,211,246)(H,212,258)(H,213,255)(H,214,267)(H,215,268)(H,216,271)(H,217,264)(H,218,242)(H,219,248)(H,220,247)(H,221,253)(H,222,265)(H,223,270)(H,224,250)(H,225,259)(H,226,266)(H,227,251)(H,235,236)(H,237,238)(H,239,240)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t90-,91+,97-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,133-,134-,135-,136-/m0/s1
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| InChIKey |
GAEDVIYJLWLMOA-WYDCPJNNSA-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