| IPAD-DB ID | C01317 |
| Name | Semagacestat |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 9 H 2 7 N 3 O 4 |
| Molecular Weight | 361.4g/mol |
| IUPAC Name | (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2, 5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide |
| InChI | InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8, 11-12, 15-16, 23H, 9-10H2, 1-4H3, (H, 20, 25)(H, 21, 24)/t12-, 15-, 16-/m0/s1 |
| InChIKey | PKXWXXPNHIWQHW-RCBQFDQVSA-N |
| Canonical SMILES | CC(C)C(C(=O)NC(C)C(=O)NC1C2=CC=CC=C2CCN(C1=O)C)O |
| PubChem CID | 9843750 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| 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) | 361.44 |
| Hac(Computed by SwissADME) | 26 |
| Volume(Computed by ADMETlab 2.0) | 372.4 |
| Density(Computed by ADMETlab 2.0) | 0.97 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 11 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 15 |
| Flexibility(Computed by ADMETlab 2.0) | 0.467 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -2.228 |
| LogD(Computed by ADMETlab 2.0) | 1.443 |
| logP(Computed by ADMETlab 2.0) | 1.27 |
| TPSA(Computed by SwissADME) | 98.74 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | High |
| 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) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -7.61 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |