General Information of the Compound
| Compound ID |
CP0424603
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(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)-22,36,95-tris(4-aminobutyl)-77-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-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-methylsulfanylethyl)-2,3a,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-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,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-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectane-30-carbonyl]amino]pentanoic acid
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| Structure |
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| Formula |
C175H266N52O47S7
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| Molecular Weight |
4074.839
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](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](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=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)C(C)C
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| InChI |
InChI=1S/C175H266N52O47S7/c1-13-90(10)138-172(274)227-61-32-46-128(227)167(269)213-119(74-135(240)241)156(258)210-116(71-129(180)231)153(255)211-118(73-134(238)239)155(257)200-103(41-24-27-56-178)146(248)217-124-82-279-277-80-122(160(262)202-106(51-52-132(234)235)147(249)208-113(67-94-47-49-97(230)50-48-94)158(260)223-136(88(6)7)168(270)205-109(140(182)242)65-92-33-16-14-17-34-92)219-151(253)114(68-95-75-193-100-38-21-20-37-98(95)100)209-144(246)101(39-22-25-54-176)199-152(254)115(69-96-76-189-85-195-96)214-170(272)139(91(11)229)225-149(251)105(43-29-58-191-174(185)186)201-159(261)120(78-228)215-163(265)125-83-280-281-84-126(165(267)224-138)218-145(247)102(40-23-26-55-177)197-143(245)104(42-28-57-190-173(183)184)198-148(250)107(53-62-275-12)203-150(252)112(66-93-35-18-15-19-36-93)196-131(233)77-194-142(244)110(63-86(2)3)206-162(264)121(216-141(243)99(179)70-133(236)237)79-276-278-81-123(220-164(124)266)161(263)204-108(44-30-59-192-175(187)188)171(273)226-60-31-45-127(226)166(268)212-117(72-130(181)232)154(256)207-111(64-87(4)5)157(259)222-137(89(8)9)169(271)221-125/h14-21,33-38,47-50,75-76,85-91,99,101-128,136-139,193,228-230H,13,22-32,39-46,51-74,77-84,176-179H2,1-12H3,(H2,180,231)(H2,181,232)(H2,182,242)(H,189,195)(H,194,244)(H,196,233)(H,197,245)(H,198,250)(H,199,254)(H,200,257)(H,201,261)(H,202,262)(H,203,252)(H,204,263)(H,205,270)(H,206,264)(H,207,256)(H,208,249)(H,209,246)(H,210,258)(H,211,255)(H,212,268)(H,213,269)(H,214,272)(H,215,265)(H,216,243)(H,217,248)(H,218,247)(H,219,253)(H,220,266)(H,221,271)(H,222,259)(H,223,260)(H,224,267)(H,225,251)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/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-,136-,137-,138-,139-/m0/s1
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| InChIKey |
BUGIQTVIMJRBNA-HTFUMWKFSA-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