| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5171753
Max Phase: Preclinical
Molecular Formula: C21H17FN4
Molecular Weight: 344.39
Associated Items:
Representations
Canonical SMILES: Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CCC2
Standard InChI: InChI=1S/C21H17FN4/c22-15-7-4-12(5-8-15)13-6-9-17-16(10-13)19-18(25-17)3-1-2-14-11-24-21(23)26-20(14)19/h4-11,25H,1-3H2,(H2,23,24,26)
Standard InChI Key: PJFCVWLQATZEIU-UHFFFAOYSA-N
Associated Targets(Human)
1-phosphatidylinositol 3-phosphate 5-kinase 270 Activities
Associated Targets(non-human)
Murine hepatitis virus 113 Activities
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SARS-CoV-2 38078 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: | 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: 344.39 | Molecular Weight (Monoisotopic): 344.1437 | AlogP: 4.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.52 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.83 |
References
| 1. Drewry DH, Potjewyd FM, Bayati A, Smith JL, Dickmander RJ, Howell S, Taft-Benz S, Min SM, Hossain MA, Heise M, McPherson PS, Moorman NJ, Axtman AD.. (2022) Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses., 65 (19.0): [PMID:36111834] [10.1021/acs.jmedchem.2c00697] |
Source
Source(1):