| IPAD-DB ID | C00576 |
| Name | Azeliragon |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 2 H 3 8 C l N 3 O 2 |
| Molecular Weight | 532.1 g/mol |
| IUPAC Name | 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N, N-diethylpropan-1-amine |
| InChI | InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21, 24H, 4-9, 22-23H2, 1-3H3 |
| InChIKey | KJNNWYBAOPXVJY-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1=NC(=CN1C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCCCN(CC)CC |
| PubChem CID | 11180124 |
| DrugBank Accession Number | DB12689 |
| CAS Registry Number | 603148-36-3 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 532.12 |
| Hac(Computed by SwissADME) | 38 |
| Volume(Computed by ADMETlab 2.0) | 564.583 |
| Density(Computed by ADMETlab 2.0) | 0.941 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 23 |
| Flexibility(Computed by ADMETlab 2.0) | 0.609 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -6.281 |
| LogD(Computed by ADMETlab 2.0) | 5.166 |
| logP(Computed by ADMETlab 2.0) | 7.183 |
| TPSA(Computed by SwissADME) | 39.52 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 14 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -3.64 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |