Basic Information
| VGSC-DB ID | NA4037 | |
|---|---|---|
| PubChem CID | 118734432 | |
| IUPAC Name | (1R,6R,9R,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42R,45S,50R)-50-amino-33-(4-aminobutyl)-24-[3-(1-aminoethenylamino)propyl]-45-(2-amino-2-oxoethyl)-12-(3-carbamimidamidopropyl)-21-(carboxymethyl)-15,36,39-tris(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,47,49-pentadecaoxo-3,4,52,53,56,57-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,46,48-pentadecazatricyclo[25.20.7.49,42]octapentacontane-6-carboxylic acid | |
| Molecular Formula | C71H106N26O23S6 |
|
| Molecular Weight | 1884.2g/mol | |
| IC50/EC50* (nM) | >25000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | C=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC1=O | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C71H106N26O23S6/c1-32(73)79-14-6-11-39-57(106)89-44(19-54(102)103)62(111)87-42(17-34-21-78-31-82-34)60(109)90-45(22-98)63(112)84-40(12-7-15-80-71(76)77)58(107)94-51-29-124-123-28-50-68(117)92-47(24-100)65(114)91-46(23-99)64(113)83-38(10-4-5-13-72)56(105)86-41(16-33-20-81-37-9-3-2-8-35(33)37)59(108)95-49(66(115)85-39)27-122-121-25-36(74)55(104)93-48(26-125-126-30-52(70(119)120)97-69(51)118)67(116)88-43(18-53(75)101)61(110)96-50/h2-3,8-9,20-21,31,36,38-52,79,81,98-100H,1,4-7,10-19,22-30,72-74H2,(H2,75,101)(H,78,82)(H,83,113)(H,84,112)(H,85,115)(H,86,105)(H,87,111)(H,88,116)(H,89,106)(H,90,109)(H,91,114)(H,92,117)(H,93,104)(H,94,107)(H,95,108)(H,96,110)(H,97,118)(H,102,103)(H,119,120)(H4,76,77,80)/t36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1 | |
| InChI Key | JMMCZELYPMWMKB-JUBYBWGASA-N | |
| Article DOI | 10.1021/jm501765v | |
| PMID | 25658507 | |
| Authors | Murray, JK; Ligutti, J; Liu, D; Zou, A; Poppe, L; Li, H; Andrews, KL; Moyer, BD; McDonough, SI; Favreau, P; Stöcklin, R; Miranda, LP | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 126 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 33 | Computed by RDKit |
| Hydrogen Bond Donor Count | 30 | Computed by RDKit |
| Rotatable Bond Count | 25 | Computed by RDKit |
| logP | -6.57 | Computed by ADMETlab2.0 |
| logS | -0.72 | Computed by ADMETlab2.0 |
| logD | -1.55 | Computed by ADMETlab2.0 |