| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194053
Max Phase: Preclinical
Molecular Formula: C19H16N4
Molecular Weight: 300.37
Associated Items:
Representations
Canonical SMILES: Nc1ncc2c(n1)-c1c([nH]c3ccc(C#CC4CC4)cc13)CC2
Standard InChI: InChI=1S/C19H16N4/c20-19-21-10-13-6-8-16-17(18(13)23-19)14-9-12(4-3-11-1-2-11)5-7-15(14)22-16/h5,7,9-11,22H,1-2,6,8H2,(H2,20,21,23)
Standard InChI Key: XXRWVBDQMDDXQN-UHFFFAOYSA-N
Associated Targets(Human)
1-phosphatidylinositol 3-phosphate 5-kinase 270 Activities
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 |
|---|
Properties
| Molecular Weight: 300.37 | Molecular Weight (Monoisotopic): 300.1375 | AlogP: 3.07 | #Rotatable Bonds: 0 |
| 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: 3.55 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.30 |
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):