| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188159
Max Phase: Preclinical
Molecular Formula: C19H18N6
Molecular Weight: 330.39
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CCC4)cn1
Standard InChI: InChI=1S/C19H18N6/c1-25-10-13(9-22-25)11-5-6-15-14(7-11)17-16(23-15)4-2-3-12-8-21-19(20)24-18(12)17/h5-10,23H,2-4H2,1H3,(H2,20,21,24)
Standard InChI Key: QJSZCMFUNDAQHU-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: 330.39 | Molecular Weight (Monoisotopic): 330.1593 | AlogP: 3.10 | #Rotatable Bonds: 1 |
| 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: 3.53 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.19 |
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):