Basic Information
| NavDB ID | NA6031 | |
|---|---|---|
| PubChem CID | 90488968 | |
| ChEMBL ID | none | |
| IUPAC Name | 4-amino-5-[[30-[[6-amino-1-[[1-[[5-amino-1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-42,60,69,92-tetrakis(4-aminobutyl)-4,16-bis(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-89-benzyl-86-butan-2-yl-36,45-bis(3-carbamimidamidopropyl)-83-(2-carboxyethyl)-19-(carboxymethyl)-39-(1-hydroxyethyl)-13,48,63,66-tetrakis(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-95-methyl-57,80-bis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,71,78,81,84,87,90,93,96-nonacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,70,79,82,85,88,91,94,97-nonacosazatetracyclo[49.46.4.225,72.06,10]trihectan-77-yl]amino]-5-oxopentanoic acid | |
| Molecular Formula | C174H278N52O51S6 |
|
| Molecular Weight | 4107.0 | |
| IC50/EC50* (nM) | 26 | |
| Target | Nav1.7 | |
| Binding Site | 4 | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C1CSSCC2NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C3CSSCC(NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(Cc4ccccc4)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)N3)NC2=O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C174H278N52O51S6/c1-13-87(9)135(138(185)243)223-149(254)106(51-54-128(182)234)201-152(257)110(68-92-45-47-94(232)48-46-92)206-144(249)100(39-22-27-59-177)198-162(267)122-80-280-282-82-124-167(272)220-123-81-281-279-79-121(217-140(245)96(180)49-55-131(237)238)164(269)205-108(65-84(3)4)151(256)202-107(52-56-132(239)240)150(255)224-136(88(10)14-2)170(275)210-111(67-91-33-16-15-17-34-91)153(258)195-98(37-20-25-57-175)141(246)193-89(11)139(244)216-120(165(270)211-115(71-130(184)236)172(277)226-64-32-44-126(226)168(273)215-119(77-230)160(265)208-113(70-129(183)235)155(260)209-114(72-133(241)242)156(261)200-105(147(252)218-124)50-53-127(181)233)78-278-283-83-125(221-169(274)134(86(7)8)222-157(262)109(66-85(5)6)204-143(248)99(38-21-26-58-176)196-158(263)116(74-227)213-161(266)118(76-229)212-146(251)101(199-163(123)268)40-23-28-60-178)166(271)214-117(75-228)159(264)197-103(42-30-62-190-173(186)187)142(247)194-102(41-24-29-61-179)148(253)225-137(90(12)231)171(276)203-104(43-31-63-191-174(188)189)145(250)207-112(154(259)219-122)69-93-73-192-97-36-19-18-35-95(93)97/h15-19,33-36,45-48,73,84-90,96,98-126,134-137,192,227-232H,13-14,20-32,37-44,49-72,74-83,175-180H2,1-12H3,(H2,181,233)(H2,182,234)(H2,183,235)(H2,184,236)(H2,185,243)(H,193,246)(H,194,247)(H,195,258)(H,196,263)(H,197,264)(H,198,267)(H,199,268)(H,200,261)(H,201,257)(H,202,256)(H,203,276)(H,204,248)(H,205,269)(H,206,249)(H,207,250)(H,208,265)(H,209,260)(H,210,275)(H,211,270)(H,212,251)(H,213,266)(H,214,271)(H,215,273)(H,216,244)(H,217,245)(H,218,252)(H,219,259)(H,220,272)(H,221,274)(H,222,262)(H,223,254)(H,224,255)(H,225,253)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,190)(H4,188,189,191) | |
| InChI Key | MJMLBAPXMAOKDU-UHFFFAOYSA-N | |
| Article DOI | 10.1371/journal.pone.0173551 | |
| PMID | 28301520 | |
| Authors | Rahnama S, Deuis JR, Cardoso FC, Ramanujam V, Lewis RJ, Rash LD, King GF, Vetter I, Mobli M. | |
| Institution | The University of Queensland | |
Calculated Properties
| Heavy Atom Count | 283 | Computed by RDKit |
|---|---|---|
| Ring Count | 8 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 62 | Computed by RDKit |
| Hydrogen Bond Donor Count | 60 | Computed by RDKit |
| Rotatable Bond Count | 77 | Computed by RDKit |
| logP | -7.13 | Computed by ADMETlab3.0 |
| logS | -3.17 | Computed by ADMETlab3.0 |
| logD | -5.59 | Computed by ADMETlab3.0 |
| pKa_acidic | 3.92 | Computed by ADMETlab3.0 |
| pKa_basic | 3.34 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | -52.16 | Computed by ADMETlab3.0 |
| T1/2 | 13.87 | Computed by ADMETlab3.0 |