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ID: ALA2347212
Max Phase: Preclinical
Molecular Formula: C17H14ClF3N4OS
Molecular Weight: 414.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F
Standard InChI: InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
Standard InChI Key: FHIOVECNBCMMAE-MRXNPFEDSA-N
Associated Targets(Human)
Beta-secretase 1 15641 Activities
Beta secretase 2 1716 Activities
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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: 414.84 | Molecular Weight (Monoisotopic): 414.0529 | AlogP: 4.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.64 | CX LogP: 3.75 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.50 |
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):