| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591139
Max Phase: Preclinical
Molecular Formula: C21H18F6N4O2S
Molecular Weight: 504.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)N=C(N)SC[C@H]12
Standard InChI: InChI=1S/C21H18F6N4O2S/c1-19(23,24)16-13-8-34-18(28)31-20(13,9-33-16)12-6-11(3-4-14(12)22)30-17(32)15-5-2-10(7-29-15)21(25,26)27/h2-7,13,16H,8-9H2,1H3,(H2,28,31)(H,30,32)/t13-,16+,20-/m1/s1
Standard InChI Key: XRFGNLFEFGYHSU-JOTOCRJQSA-N
Associated Targets(Human)
Beta secretase 2 1716 Activities
Beta-secretase 1 15641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 504.46 | Molecular Weight (Monoisotopic): 504.1055 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.47 | CX LogP: 3.96 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -1.00 |
References
| 1. Hsiao CC, Rombouts F, Gijsen HJM.. (2019) New evolutions in the BACE1 inhibitor field from 2014 to 2018., 29 (6): [PMID:30709653] [10.1016/j.bmcl.2018.12.049] |
Source
Source(1):