| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4561901
Max Phase: Preclinical
Molecular Formula: C23H21FN6O2
Molecular Weight: 432.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)[C@](C)(C#N)C[C@H]12
Standard InChI: InChI=1S/C23H21FN6O2/c1-13-17-8-22(2,11-26)21(27)30-23(17,12-32-13)16-7-15(4-5-18(16)24)29-20(31)19-6-3-14(9-25)10-28-19/h3-7,10,13,17H,8,12H2,1-2H3,(H2,27,30)(H,29,31)/t13-,17-,22+,23-/m1/s1
Standard InChI Key: XCBQHELRLNEZJO-GVWYEHHWSA-N
Associated Targets(Human)
Beta-secretase 1 15641 Activities
Beta secretase 2 1716 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Canis familiaris 36305 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: 432.46 | Molecular Weight (Monoisotopic): 432.1710 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 137.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 6.88 | CX LogP: 2.11 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.76 | Np Likeness Score: -0.95 |
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):