| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171359
Max Phase: Preclinical
Molecular Formula: C17H18N4O
Molecular Weight: 294.36
Associated Items:
Representations
Canonical SMILES: CC(O)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
Standard InChI: InChI=1S/C17H18N4O/c1-9(22)10-5-6-13-12(7-10)15-14(20-13)4-2-3-11-8-19-17(18)21-16(11)15/h5-9,20,22H,2-4H2,1H3,(H2,18,19,21)
Standard InChI Key: XKWXNMWBYFXVMR-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: 294.36 | Molecular Weight (Monoisotopic): 294.1481 | AlogP: 2.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.53 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -0.46 |
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):