| IPAD-DB ID | C00558 |
| Name | ALZ-801 |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 8 N 2 O 4 S |
| Molecular Weight | 238.31 g/mol |
| IUPAC Name | 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid |
| InChI | InChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12, 13)14/h6-7H, 3-5, 9H2, 1-2H3, (H, 10, 11)(H, 12, 13, 14)/t7-/m0/s1 |
| InChIKey | NRZRFNYKMSAZBI-ZETCQYMHSA-N |
| Canonical SMILES | CC(C)C(C(=O)NCCCS(=O)(=O)O)N |
| PubChem CID | 25008296 |
| DrugBank Accession Number | - |
| CAS Registry Number | 1034190-08-3 |
| 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) | 238.3 |
| Hac(Computed by SwissADME) | 15 |
| Volume(Computed by ADMETlab 2.0) | 219.951 |
| Density(Computed by ADMETlab 2.0) | 1.083 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 3 |
| Flexibility(Computed by ADMETlab 2.0) | 2.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -0.205 |
| LogD(Computed by ADMETlab 2.0) | -2.267 |
| logP(Computed by ADMETlab 2.0) | -2.419 |
| TPSA(Computed by SwissADME) | 117.87 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| 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) | -9.91 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |