General Information of the Compound
| Compound ID |
CP0408752
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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-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-16,22,36,95-tetrakis(4-aminobutyl)-60-(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 |
C178H277N53O44S7
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| Molecular Weight |
4087.97
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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](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](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C178H277N53O44S7/c1-13-95(10)141-175(275)231-67-36-52-133(231)170(270)217-124(79-138(241)242)159(259)204-107(44-23-28-59-180)149(249)215-123(78-137(239)240)158(258)205-110(47-26-31-62-183)151(251)221-129-87-280-278-85-127(163(263)207-108(45-24-29-60-181)147(247)213-119(73-99-53-55-102(234)56-54-99)161(261)227-139(93(6)7)171(271)210-115(143(186)243)71-97-37-16-14-17-38-97)223-155(255)120(74-100-80-197-105-42-21-20-41-103(100)105)214-148(248)106(43-22-27-58-179)203-156(256)121(75-101-81-193-90-199-101)218-173(273)142(96(11)233)229-153(253)112(49-33-64-195-177(189)190)206-162(262)125(83-232)219-166(266)130-88-281-282-89-131(168(268)228-141)222-150(250)109(46-25-30-61-182)201-146(246)111(48-32-63-194-176(187)188)202-152(252)113(57-68-276-12)208-154(254)118(72-98-39-18-15-19-40-98)200-135(236)82-198-145(245)116(69-91(2)3)211-165(265)126(220-144(244)104(184)76-136(237)238)84-277-279-86-128(224-167(129)267)164(264)209-114(50-34-65-196-178(191)192)174(274)230-66-35-51-132(230)169(269)216-122(77-134(185)235)157(257)212-117(70-92(4)5)160(260)226-140(94(8)9)172(272)225-130/h14-21,37-42,53-56,80-81,90-96,104,106-133,139-142,197,232-234H,13,22-36,43-52,57-79,82-89,179-184H2,1-12H3,(H2,185,235)(H2,186,243)(H,193,199)(H,198,245)(H,200,236)(H,201,246)(H,202,252)(H,203,256)(H,204,259)(H,205,258)(H,206,262)(H,207,263)(H,208,254)(H,209,264)(H,210,271)(H,211,265)(H,212,257)(H,213,247)(H,214,248)(H,215,249)(H,216,269)(H,217,270)(H,218,273)(H,219,266)(H,220,244)(H,221,251)(H,222,250)(H,223,255)(H,224,267)(H,225,272)(H,226,260)(H,227,261)(H,228,268)(H,229,253)(H,237,238)(H,239,240)(H,241,242)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t95-,96+,104-,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-,133-,139-,140-,141-,142-/m0/s1
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| InChIKey |
CIPSVVXGCSITNK-CUVQYZNDSA-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