General Information of the Compound
| Compound ID |
CP0099041
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| Compound Name |
(2S)-2-[[(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87,93-pentakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carbonyl]amino]propanoic acid
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| Structure |
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| Formula |
C173H283N55O48S7
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| Molecular Weight |
4125.973
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C173H283N55O48S7/c1-14-87(5)129-163(269)211-115(72-128(239)240)152(258)226-134(94(12)236)167(273)224-130(88(6)15-2)168(274)228-65-36-50-126(228)162(268)205-104(45-25-30-59-177)142(248)213-117(76-230)153(259)201-108(49-35-64-192-173(186)187)144(250)217-125-84-283-281-82-123-159(265)203-106(47-33-62-190-171(182)183)138(244)198-105(46-26-31-60-178)146(252)225-133(93(11)235)166(272)220-120(137(243)193-74-127(238)222-131(91(9)233)165(271)221-121(157(263)196-90(8)169(275)276)80-279-282-83-124(160(266)223-129)219-156(262)116(75-229)212-136(242)100(179)41-32-61-189-170(180)181)79-278-280-81-122(216-143(249)103(44-24-29-58-176)199-148(254)111(68-95-37-18-16-19-38-95)206-135(241)89(7)195-164(270)132(92(10)234)227-161(125)267)158(264)202-102(43-23-28-57-175)140(246)210-114(71-98-73-188-85-194-98)151(257)215-118(77-231)154(260)204-109(55-66-277-13)145(251)197-101(42-22-27-56-174)139(245)208-113(70-97-51-53-99(237)54-52-97)149(255)200-107(48-34-63-191-172(184)185)141(247)207-110(67-86(3)4)147(253)214-119(78-232)155(261)209-112(150(256)218-123)69-96-39-20-17-21-40-96/h16-21,37-40,51-54,73,85-94,100-126,129-134,229-237H,14-15,22-36,41-50,55-72,74-84,174-179H2,1-13H3,(H,188,194)(H,193,243)(H,195,270)(H,196,263)(H,197,251)(H,198,244)(H,199,254)(H,200,255)(H,201,259)(H,202,264)(H,203,265)(H,204,260)(H,205,268)(H,206,241)(H,207,247)(H,208,245)(H,209,261)(H,210,246)(H,211,269)(H,212,242)(H,213,248)(H,214,253)(H,215,257)(H,216,249)(H,217,250)(H,218,256)(H,219,262)(H,220,272)(H,221,271)(H,222,238)(H,223,266)(H,224,273)(H,225,252)(H,226,258)(H,227,267)(H,239,240)(H,275,276)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t87-,88-,89-,90-,91+,92+,93+,94+,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-,129-,130-,131-,132-,133-,134-/m0/s1
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| InChIKey |
XJUAALLCFLCXOY-CRMKUFRLSA-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: PT02933, Potassium voltage-gated channel subfamily A member 1
Protein ID: PT02298, Potassium voltage-gated channel subfamily A member 3