| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202422
Max Phase: Preclinical
Molecular Formula: C21H22N4O
Molecular Weight: 346.43
Associated Items:
Representations
Canonical SMILES: CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
Standard InChI: InChI=1S/C21H22N4O/c1-21(2,26)10-9-13-7-8-16-15(11-13)18-17(24-16)6-4-3-5-14-12-23-20(22)25-19(14)18/h7-8,11-12,24,26H,3-6H2,1-2H3,(H2,22,23,25)
Standard InChI Key: NLMUWPSPDSKZJC-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: 346.43 | Molecular Weight (Monoisotopic): 346.1794 | AlogP: 3.21 | #Rotatable Bonds: 0 |
| 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: 13.69 | CX Basic pKa: 3.57 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.62 |
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):