| IPAD-DB ID | C01316 |
| Name | Avagacestat |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 0 H 1 7 C l F 4 N 4 O 4 S |
| Molecular Weight | 520.9 g/mol |
| IUPAC Name | (2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1, 2, 4-oxadiazol-3-yl)phenyl]methyl]amino]-5, 5, 5-trifluoropentanamide |
| InChI | InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31, 32)29(17(18(26)30)7-8-20(23, 24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6, 9, 11, 17H, 7-8, 10H2, (H2, 26, 30)/t17-/m1/s1 |
| InChIKey | XEAOPVUAMONVLA-QGZVFWFLSA-N |
| Canonical SMILES | C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)C(CCC(F)(F)F)C(=O)N)Cl |
| PubChem CID | 46883536 |
| DrugBank Accession Number | DB11893 |
| CAS Registry Number | 1146699-66-2 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | γ-Secretase |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 520.88 |
| Hac(Computed by SwissADME) | 34 |
| Volume(Computed by ADMETlab 2.0) | 442.217 |
| Density(Computed by ADMETlab 2.0) | 1.176 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 14 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 20 |
| Flexibility(Computed by ADMETlab 2.0) | 0.5 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -4.813 |
| LogD(Computed by ADMETlab 2.0) | 3.458 |
| logP(Computed by ADMETlab 2.0) | 3.789 |
| TPSA(Computed by SwissADME) | 127.77 |
| Hbond Acceptor(Computed by SwissADME) | 11 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 10 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.65 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |