Basic Information
| NavDB ID | NA0341 | |
|---|---|---|
| PubChem CID | 11174599 | |
| ChEMBL ID | CHEMBL507974 | |
| IUPAC Name | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol | |
| Molecular Formula | C11H17N3O8 |
|
| Molecular Weight | 319.27 | |
| IC50/EC50* (nM) | >30 | |
| Target | Nav1.8 | |
| Binding Site | 1 | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 | |
| InChI Key | CFMYXEVWODSLAX-QOZOJKKESA-N | |
| Article DOI | 10.1021/jm3011433 | |
| PMID | 23121096 | |
| Authors | Bagal, SK; Brown, AD; Cox, PJ; Omoto, K; Owen, RM; Pryde, DC; Sidders, B; Skerratt, SE; Stevens, EB; Storer, RI; Swain, NA | |
| Institution | Pfizer Inc | |
Calculated Properties
| Heavy Atom Count | 22 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| logP | -0.92 | Computed by ADMETlab3.0 |
| logS | -0.89 | Computed by ADMETlab3.0 |
| logD | -0.29 | Computed by ADMETlab3.0 |
| pKa_acidic | 7.09 | Computed by ADMETlab3.0 |
| pKa_basic | 3.77 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 12.82 | Computed by ADMETlab3.0 |
| T1/2 | 2.44 | Computed by ADMETlab3.0 |