General Information of the Compound
| Compound ID |
CP0897695
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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}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-22,36,95-tris(4-aminobutyl)-86-benzyl-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)-4-methyl-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 |
C173H265N53O45S7
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| Molecular Weight |
4031.818
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
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| InChI |
InChI=1S/C173H265N53O45S7/c1-86(2)63-110-140(241)193-77-131(232)196-112(66-93-35-16-13-17-36-93)148(249)203-107(52-62-272-11)146(247)198-105(43-28-57-189-171(182)183)141(242)197-103(41-22-26-55-176)144(245)217-121-79-273-278-84-126-162(263)215-120(78-227)157(258)201-106(44-29-58-190-172(184)185)147(248)224-137(91(10)228)168(269)214-115(69-96-76-188-85-194-96)150(251)199-101(39-20-24-53-174)143(244)209-114(68-95-75-192-100-38-19-18-37-98(95)100)149(250)219-123(159(260)202-102(40-21-25-54-175)142(243)208-113(67-94-48-50-97(229)51-49-94)156(257)223-135(88(5)6)166(267)205-109(138(181)239)65-92-33-14-12-15-34-92)81-275-277-83-125(218-145(246)104(42-23-27-56-177)200-153(254)118(73-133(235)236)211-151(252)116(71-129(179)230)210-154(255)119(74-134(237)238)213-164(265)127-46-31-60-225(127)169(270)90(9)195-158(121)259)163(264)220-124(82-276-274-80-122(161(262)206-110)216-139(240)99(178)70-132(233)234)160(261)204-108(45-30-59-191-173(186)187)170(271)226-61-32-47-128(226)165(266)212-117(72-130(180)231)152(253)207-111(64-87(3)4)155(256)222-136(89(7)8)167(268)221-126/h12-19,33-38,48-51,75-76,85-91,99,101-128,135-137,192,227-229H,20-32,39-47,52-74,77-84,174-178H2,1-11H3,(H2,179,230)(H2,180,231)(H2,181,239)(H,188,194)(H,193,241)(H,195,259)(H,196,232)(H,197,242)(H,198,247)(H,199,251)(H,200,254)(H,201,258)(H,202,260)(H,203,249)(H,204,261)(H,205,267)(H,206,262)(H,207,253)(H,208,243)(H,209,244)(H,210,255)(H,211,252)(H,212,266)(H,213,265)(H,214,269)(H,215,263)(H,216,240)(H,217,245)(H,218,246)(H,219,250)(H,220,264)(H,221,268)(H,222,256)(H,223,257)(H,224,248)(H,233,234)(H,235,236)(H,237,238)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t90-,91+,99-,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-,127-,128-,135-,136-,137-/m0/s1
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| InChIKey |
ZGJQYZLYLFYABV-LUMDSURVSA-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