General Information of the Compound
| Compound ID |
CP0902070
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| Compound Name |
(3S)-3-amino-3-{[(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-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-22,36,95-tris(4-aminobutyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-16,60-bis(carbamoylmethyl)-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-(methylsulfanyl)ethyl]-2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96,103-octacosaoxo-54-(propan-2-yl)-27,28,74,75,99,100-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97,102-octacosaazapentacyclo[49.46.4.2^{25,72}.0^{6,10}.0^{63,67}]103n-77-yl]carbamoyl}propanoic acid
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| Structure |
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| Formula |
C170H267N53O44S7
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| Molecular Weight |
3981.802
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=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
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| InChI |
InChI=1S/C170H267N53O44S7/c1-14-88(10)133-167(267)223-60-35-50-124(223)162(262)209-115(72-130(233)234)152(252)206-112(69-125(176)226)149(249)207-114(71-129(231)232)151(251)197-101(45-26-30-55-174)143(243)213-120-80-272-270-78-118(155(255)199-98(42-23-27-52-171)139(239)192-89(11)136(236)218-131(86(6)7)163(263)202-106(135(178)235)64-91-36-17-15-18-37-91)215-147(247)110(66-93-73-189-97-41-22-21-40-95(93)97)205-141(241)99(43-24-28-53-172)196-148(248)111(67-94-74-185-83-191-94)210-165(265)134(90(12)225)221-145(245)103(47-32-57-187-169(181)182)198-154(254)116(76-224)211-158(258)121-81-273-274-82-122(160(260)220-133)214-142(242)100(44-25-29-54-173)194-140(240)102(46-31-56-186-168(179)180)195-144(244)104(51-61-268-13)200-146(246)109(65-92-38-19-16-20-39-92)193-127(228)75-190-138(238)107(62-84(2)3)203-157(257)117(212-137(237)96(175)68-128(229)230)77-269-271-79-119(216-159(120)259)156(256)201-105(48-33-58-188-170(183)184)166(266)222-59-34-49-123(222)161(261)208-113(70-126(177)227)150(250)204-108(63-85(4)5)153(253)219-132(87(8)9)164(264)217-121/h15-22,36-41,73-74,83-90,96,98-124,131-134,189,224-225H,14,23-35,42-72,75-82,171-175H2,1-13H3,(H2,176,226)(H2,177,227)(H2,178,235)(H,185,191)(H,190,238)(H,192,239)(H,193,228)(H,194,240)(H,195,244)(H,196,248)(H,197,251)(H,198,254)(H,199,255)(H,200,246)(H,201,256)(H,202,263)(H,203,257)(H,204,250)(H,205,241)(H,206,252)(H,207,249)(H,208,261)(H,209,262)(H,210,265)(H,211,258)(H,212,237)(H,213,243)(H,214,242)(H,215,247)(H,216,259)(H,217,264)(H,218,236)(H,219,253)(H,220,260)(H,221,245)(H,229,230)(H,231,232)(H,233,234)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t88-,89-,90+,96-,98-,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-,131-,132-,133-,134-/m0/s1
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| InChIKey |
IQGCQUFDEPLZCU-RJAJYBRCSA-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