| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204313
Max Phase: Preclinical
Molecular Formula: C21H15N5
Molecular Weight: 337.39
Associated Items:
Representations
Canonical SMILES: Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4ccncc4)cc13)CC2
Standard InChI: InChI=1S/C21H15N5/c22-21-24-12-15-4-6-18-19(20(15)26-21)16-11-14(3-5-17(16)25-18)2-1-13-7-9-23-10-8-13/h3,5,7-12,25H,4,6H2,(H2,22,24,26)
Standard InChI Key: VDDRBMLTVYICJA-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: 337.39 | Molecular Weight (Monoisotopic): 337.1327 | AlogP: 3.10 | #Rotatable Bonds: 0 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.56 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.63 |
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):