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ID: ALA5081846
Max Phase: Preclinical
Molecular Formula: C16H17F3N4O2
Molecular Weight: 354.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)C2CCNCC2)cnn1-c1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)25-12-3-1-11(2-4-12)23-15(20)13(9-22-23)14(24)10-5-7-21-8-6-10/h1-4,9-10,21H,5-8,20H2
Standard InChI Key: OOUGXIZAHWLQEM-UHFFFAOYSA-N
Associated Targets(non-human)
Serine protease inhibitor A3N 17 Activities
ScN2a 522 Activities
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N2a 708 Activities
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Prion protein 315 Activities
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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 |
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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: 354.33 | Molecular Weight (Monoisotopic): 354.1304 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.17 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.07 | CX LogP: 3.06 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -1.45 |
References
| 1. (2021) Serpin inhibitors for the treatment of prion and prion-like diseases, |
| 2. Colini Baldeschi A, Zattoni M, Vanni S, Nikolic L, Ferracin C, La Sala G, Summa M, Bertorelli R, Bertozzi SM, Giachin G, Carloni P, Bolognesi ML, De Vivo M, Legname G.. (2022) Innovative Non-PrP-Targeted Drug Strategy Designed to Enhance Prion Clearance., 65 (13.0): [PMID:35771181] [10.1021/acs.jmedchem.2c00205] |
Source
Source(2):