General Information of the Compound
| Compound ID |
CP0431487
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| Compound Name |
(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-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54-bis(3-carbamimidamidopropyl)-69-(2-carboxyethyl)-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-carboxylic acid
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| Structure |
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| Formula |
C168H269N51O50S7
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| Molecular Weight |
4027.776
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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](CCC(N)=O)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](CCC(O)=O)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)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C168H269N51O50S7/c1-13-83(5)126-159(262)202-110(68-125(233)234)149(252)217-131(89(11)227)163(266)215-127(84(6)14-2)164(267)219-61-32-44-121(219)158(261)196-98(40-23-27-56-171)138(241)204-112(72-221)150(253)190-101(43-31-60-184-168(179)180)139(242)208-119-79-274-273-77-117-155(258)192-100(42-30-59-183-167(177)178)135(238)189-99(41-24-28-57-172)143(246)216-130(88(10)226)162(265)211-115(134(237)185-70-123(230)213-128(86(8)224)161(264)212-120(165(268)269)80-276-275-78-118(156(259)214-126)210-153(256)111(71-220)203-133(236)95(173)37-29-58-182-166(175)176)75-271-272-76-116(207-141(244)102(49-51-122(174)229)193-145(248)106(64-90-33-17-15-18-34-90)197-132(235)85(7)187-160(263)129(87(9)225)218-157(119)260)154(257)191-97(39-22-26-55-170)137(240)201-109(67-93-69-181-81-186-93)148(251)206-113(73-222)151(254)195-104(53-62-270-12)142(245)188-96(38-21-25-54-169)136(239)199-108(66-92-45-47-94(228)48-46-92)146(249)194-103(50-52-124(231)232)140(243)198-105(63-82(3)4)144(247)205-114(74-223)152(255)200-107(147(250)209-117)65-91-35-19-16-20-36-91/h15-20,33-36,45-48,69,81-89,95-121,126-131,220-228H,13-14,21-32,37-44,49-68,70-80,169-173H2,1-12H3,(H2,174,229)(H,181,186)(H,185,237)(H,187,263)(H,188,245)(H,189,238)(H,190,253)(H,191,257)(H,192,258)(H,193,248)(H,194,249)(H,195,254)(H,196,261)(H,197,235)(H,198,243)(H,199,239)(H,200,255)(H,201,240)(H,202,262)(H,203,236)(H,204,241)(H,205,247)(H,206,251)(H,207,244)(H,208,242)(H,209,250)(H,210,256)(H,211,265)(H,212,264)(H,213,230)(H,214,259)(H,215,266)(H,216,246)(H,217,252)(H,218,260)(H,231,232)(H,233,234)(H,268,269)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t83-,84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
IEGDVJDHRFSJAC-QJNWWCANSA-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