| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5218631
Max Phase: Preclinical
Molecular Formula: C17H15N5O2
Molecular Weight: 321.34
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(-c2cc3ncnc(N)c3cc2C(N)=O)c1
Standard InChI: InChI=1S/C17H15N5O2/c1-9(23)22-11-4-2-3-10(5-11)12-7-15-14(6-13(12)17(19)24)16(18)21-8-20-15/h2-8H,1H3,(H2,19,24)(H,22,23)(H2,18,20,21)
Standard InChI Key: APSBNHLAVUNUOP-UHFFFAOYSA-N
Associated Targets(Human)
PI4-kinase type II 62 Activities
PI4-kinase alpha subunit 184 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PI4-kinase beta subunit 1593 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 321.34 | Molecular Weight (Monoisotopic): 321.1226 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 123.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.45 | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.99 |
References
| 1. Misehe M, Klima M, Matoušová M, Chalupská D, Dejmek M, Šála M, Mertlíková-Kaiserová H, Boura E, Nencka R.. (2022) Structure-based design and modular synthesis of novel PI4K class II inhibitors bearing a 4-aminoquinazoline scaffold., 76 [PMID:36184029] [10.1016/j.bmcl.2022.129010] |
Source
Source(1):