Basic Information
| NavDB ID | NA4416 | |
|---|---|---|
| PubChem CID | 122190005 | |
| ChEMBL ID | CHEMBL3617066 | |
| IUPAC Name | (1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42S,47R,56R)-47-amino-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-18-(carboxymethyl)-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontane-56-carboxylic acid | |
| Molecular Formula | C70H105N27O23S6 |
|
| Molecular Weight | 1885.2 | |
| IC50/EC50* (nM) | 90 | |
| Target | Nav1.4 | |
| Binding Site | unknown | |
| Organism | Mouse | |
| UniProt Name | SCN4A_MOUSE | |
| UniProt ID | Q9ER60 | |
| SMILES | N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)O)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](Cc1c[nH]c3ccccc13)C(=O)N2 | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C70H105N27O23S6/c71-12-4-3-9-36-54(105)86-39(15-31-19-81-35-8-2-1-7-33(31)35)57(108)95-47-26-122-121-24-34(72)53(104)93-46-25-123-124-28-49(67(118)97-50(68(119)120)29-126-125-27-48(96-59(110)41(17-51(73)101)88-65(46)116)66(117)92-45(23-100)63(114)91-44(22-99)62(113)83-36)94-56(107)38(11-6-14-80-70(76)77)84-61(112)43(21-98)90-58(109)40(16-32-20-78-30-82-32)87-60(111)42(18-52(102)103)89-55(106)37(85-64(47)115)10-5-13-79-69(74)75/h1-2,7-8,19-20,30,34,36-50,81,98-100H,3-6,9-18,21-29,71-72H2,(H2,73,101)(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)(H4,74,75,79)(H4,76,77,80)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 | |
| InChI Key | JVPKVUZEGMOKEC-FMSJUDGMSA-N | |
| Article DOI | 10.1021/jm501981g | |
| PMID | 25927480 | |
| Authors | de Lera Ruiz, M; Kraus, RL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 126 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 32 | Computed by RDKit |
| Hydrogen Bond Donor Count | 31 | Computed by RDKit |
| Rotatable Bond Count | 24 | Computed by RDKit |
| logP | -4.12 | Computed by ADMETlab3.0 |
| logS | -3.61 | Computed by ADMETlab3.0 |
| logD | -1.87 | Computed by ADMETlab3.0 |
| pKa_acidic | 1.91 | Computed by ADMETlab3.0 |
| pKa_basic | 4.22 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | -23.56 | Computed by ADMETlab3.0 |
| T1/2 | 7.80 | Computed by ADMETlab3.0 |