| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2347365
Max Phase: Preclinical
Molecular Formula: C18H17F3N4O3
Molecular Weight: 394.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
Standard InChI: InChI=1S/C18H17F3N4O3/c1-17(18(20,21)9-28-16(22)25-17)12-7-10(3-5-13(12)19)24-15(26)14-6-4-11(27-2)8-23-14/h3-8H,9H2,1-2H3,(H2,22,25)(H,24,26)/t17-/m1/s1
Standard InChI Key: HNRVVAHVDIBECJ-QGZVFWFLSA-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 |
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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: 394.35 | Molecular Weight (Monoisotopic): 394.1253 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.40 | CX LogP: 2.69 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.83 | Np Likeness Score: -1.00 |
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):