General Information of the Compound
| Compound ID |
CP0188586
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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)-10,51,75,78,87,93-hexakis(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)-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 |
C174H286N56O48S6
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| Molecular Weight |
4122.948
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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](CCCCN)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/C174H286N56O48S6/c1-13-88(5)130-164(271)213-116(73-129(241)242)153(260)228-135(95(12)238)168(275)226-131(89(6)14-2)169(276)230-67-37-52-127(230)163(270)207-106(47-25-31-61-179)144(251)215-118(77-232)154(261)204-110(51-36-66-194-174(188)189)146(253)219-126-85-284-282-83-124-160(267)206-108(49-34-64-192-172(184)185)140(247)200-107(48-26-32-62-180)147(254)227-134(94(11)237)167(274)222-121(138(245)195-75-128(240)224-132(92(9)235)166(273)223-122(158(265)198-91(8)170(277)278)81-280-283-84-125(161(268)225-130)221-157(264)117(76-231)214-137(244)101(181)42-33-63-191-171(182)183)80-279-281-82-123(218-145(252)105(46-24-30-60-178)201-149(256)112(69-96-38-17-15-18-39-96)208-136(243)90(7)197-165(272)133(93(10)236)229-162(126)269)159(266)205-104(45-23-29-59-177)142(249)212-115(72-99-74-190-86-196-99)152(259)217-119(78-233)155(262)203-102(43-21-27-57-175)139(246)199-103(44-22-28-58-176)141(248)210-114(71-98-53-55-100(239)56-54-98)150(257)202-109(50-35-65-193-173(186)187)143(250)209-111(68-87(3)4)148(255)216-120(79-234)156(263)211-113(151(258)220-124)70-97-40-19-16-20-41-97/h15-20,38-41,53-56,74,86-95,101-127,130-135,231-239H,13-14,21-37,42-52,57-73,75-85,175-181H2,1-12H3,(H,190,196)(H,195,245)(H,197,272)(H,198,265)(H,199,246)(H,200,247)(H,201,256)(H,202,257)(H,203,262)(H,204,261)(H,205,266)(H,206,267)(H,207,270)(H,208,243)(H,209,250)(H,210,248)(H,211,263)(H,212,249)(H,213,271)(H,214,244)(H,215,251)(H,216,255)(H,217,259)(H,218,252)(H,219,253)(H,220,258)(H,221,264)(H,222,274)(H,223,273)(H,224,240)(H,225,268)(H,226,275)(H,227,254)(H,228,260)(H,229,269)(H,241,242)(H,277,278)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t88-,89-,90-,91-,92+,93+,94+,95+,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-,130-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
SYGMFDWVXIFOBU-CVHNOKNFSA-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