General Information of the Compound
| Compound ID |
CP0568692
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-27,51,74-tris(4-aminobutyl)-24-(3-amino-3-oxopropyl)-21-[[(2S)-2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-33-butyl-4,54-bis(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-57-methyl-7,71-bis(2-methylpropyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C167H245N49O40S6
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| Molecular Weight |
3771.502
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC#C
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| InChI |
InChI=1S/C167H245N49O40S6/c1-9-11-36-104-144(236)206-121(71-93-76-187-103-40-19-15-35-98(93)103)156(248)216-135(88(8)218)164(256)215-129-84-262-258-80-125-158(250)197-108(44-23-27-61-171)145(237)204-117(66-86(5)6)151(243)207-120(70-92-75-186-102-39-18-14-34-97(92)102)154(246)213-126(159(251)198-110(46-29-63-182-166(177)178)143(235)191-105(41-20-24-58-168)142(234)200-114(54-57-133(224)225)149(241)202-115(136(174)228)68-90-73-184-100-37-16-12-32-95(90)100)81-259-257-79-124(210-137(229)87(7)189-140(232)109(45-28-62-181-165(175)176)193-141(233)106(42-21-25-59-169)196-157(249)123(78-217)209-155(247)122(72-134(226)227)208-162(129)254)163(255)214-128(160(252)199-112(53-56-132(222)223)139(231)188-77-131(221)190-116(65-85(3)4)150(242)195-111(147(239)211-125)47-30-64-183-167(179)180)83-261-260-82-127(212-152(244)118(203-138(230)99(172)31-10-2)67-89-48-50-94(219)51-49-89)161(253)201-113(52-55-130(173)220)148(240)192-107(43-22-26-60-170)146(238)205-119(153(245)194-104)69-91-74-185-101-38-17-13-33-96(91)101/h2,12-19,32-35,37-40,48-51,73-76,85-88,99,104-129,135,184-187,217-219H,9,11,20-31,36,41-47,52-72,77-84,168-172H2,1,3-8H3,(H2,173,220)(H2,174,228)(H,188,231)(H,189,232)(H,190,221)(H,191,235)(H,192,240)(H,193,233)(H,194,245)(H,195,242)(H,196,249)(H,197,250)(H,198,251)(H,199,252)(H,200,234)(H,201,253)(H,202,241)(H,203,230)(H,204,237)(H,205,238)(H,206,236)(H,207,243)(H,208,254)(H,209,247)(H,210,229)(H,211,239)(H,212,244)(H,213,246)(H,214,255)(H,215,256)(H,216,248)(H,222,223)(H,224,225)(H,226,227)(H4,175,176,181)(H4,177,178,182)(H4,179,180,183)/t87-,88+,99-,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-,129-,135-/m0/s1
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| InChIKey |
PTMJZFRCKPOPSW-JYRVPHROSA-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: PT01000, Sodium channel protein type 9 subunit alpha