| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203403
Max Phase: Preclinical
Molecular Formula: C22H20N6
Molecular Weight: 368.44
Associated Items:
Representations
Canonical SMILES: Cn1cncc1C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
Standard InChI: InChI=1S/C22H20N6/c1-28-13-24-12-16(28)8-6-14-7-9-18-17(10-14)20-19(26-18)5-3-2-4-15-11-25-22(23)27-21(15)20/h7,9-13,26H,2-5H2,1H3,(H2,23,25,27)
Standard InChI Key: RJGQMICHNOAJAA-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: 368.44 | Molecular Weight (Monoisotopic): 368.1749 | AlogP: 3.22 | #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: 3.39 | CX LogD: 3.38 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -0.72 |
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):