| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2347364
Max Phase: Preclinical
Molecular Formula: C19H15F3N4O2
Molecular Weight: 388.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
Standard InChI: InChI=1S/C19H15F3N4O2/c1-3-11-4-7-15(24-9-11)16(27)25-12-5-6-14(20)13(8-12)18(2)19(21,22)10-28-17(23)26-18/h1,4-9H,10H2,2H3,(H2,23,26)(H,25,27)/t18-/m1/s1
Standard InChI Key: CQEOGCIXQLQZTF-GOSISDBHSA-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 |
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 388.35 | Molecular Weight (Monoisotopic): 388.1147 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.40 | CX LogP: 3.00 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.26 |
References
| 1. Hilpert H, Guba W, Woltering TJ, Wostl W, Pinard E, Mauser H, Mayweg AV, Rogers-Evans M, Humm R, Krummenacher D, Muser T, Schnider C, Jacobsen H, Ozmen L, Bergadano A, Banner DW, Hochstrasser R, Kuglstatter A, David-Pierson P, Fischer H, Polara A, Narquizian R.. (2013) β-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease., 56 (10): [PMID:23590342] [10.1021/jm400225m] |
Source
Source(1):