| IPAD-DB ID | S00120 |
| Name | SKF-74652 |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 9 H 3 0 C l N O 4 |
| Molecular Weight | 492.0 g/mol |
| IUPAC Name | [5-chloro-2-(4-methoxyphenyl)-1-benzofuran-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone |
| InChI | InChI=1S/C29H30ClNO4/c1-4-31(5-2)17-6-18-34-24-14-7-20(8-15-24)28(32)27-25-19-22(30)11-16-26(25)35-29(27)21-9-12-23(33-3)13-10-21/h7-16, 19H, 4-6, 17-18H2, 1-3H3 |
| InChIKey | HXRNADMHJBXZGO-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)CCCOC1=CC=C(C=C1)C(=O)C2=C(OC3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)OC |
| PubChem CID | 9935380 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | |
| IC50 | 11.6μM(Aβ1-40) |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | |
| Metal Chelating | |
| BBB(blood-brain barrier) | |
| Target Protein | Aβ1-40 |
| Effects | Inhibit Aβ |
| Research Models | |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 492.01 |
| Hac(Computed by SwissADME) | 35 |
| Volume(Computed by ADMETlab 2.0) | 508.282 |
| Density(Computed by ADMETlab 2.0) | 0.966 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| 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) | 0.478 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -6.792 |
| LogD(Computed by ADMETlab 2.0) | 4.686 |
| logP(Computed by ADMETlab 2.0) | 6.384 |
| TPSA(Computed by SwissADME) | 51.91 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 11 |
| 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) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.31 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |