| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190455
Max Phase: Preclinical
Molecular Formula: C21H23N5
Molecular Weight: 345.45
Associated Items:
Representations
Canonical SMILES: CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
Standard InChI: InChI=1S/C21H23N5/c1-26(2)11-5-6-14-9-10-17-16(12-14)19-18(24-17)8-4-3-7-15-13-23-21(22)25-20(15)19/h9-10,12-13,24H,3-4,7-8,11H2,1-2H3,(H2,22,23,25)
Standard InChI Key: CPATYMTVHBVJAQ-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: 345.45 | Molecular Weight (Monoisotopic): 345.1953 | AlogP: 3.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.83 | 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: 7.83 | CX LogP: 3.66 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.73 |
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):