| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192827
Max Phase: Preclinical
Molecular Formula: C20H16N6
Molecular Weight: 340.39
Associated Items:
Representations
Canonical SMILES: Cn1cncc1C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
Standard InChI: InChI=1S/C20H16N6/c1-26-11-22-10-14(26)5-2-12-3-6-16-15(8-12)18-17(24-16)7-4-13-9-23-20(21)25-19(13)18/h3,6,8-11,24H,4,7H2,1H3,(H2,21,23,25)
Standard InChI Key: MVGXKKGABQCPAD-UHFFFAOYSA-N
Associated Targets(Human)
1-phosphatidylinositol 3-phosphate 5-kinase 270 Activities
Associated Targets(non-human)
Murine hepatitis virus 113 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 340.39 | Molecular Weight (Monoisotopic): 340.1436 | AlogP: 2.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 85.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.09 | CX LogP: 2.50 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.58 |
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):