| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220036
Max Phase: Preclinical
Molecular Formula: C17H14N4O2
Molecular Weight: 306.33
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C17H14N4O2/c18-16-13-6-12(17(19)22)11(7-14(13)20-8-21-16)9-1-2-15-10(5-9)3-4-23-15/h1-2,5-8H,3-4H2,(H2,19,22)(H2,18,20,21)
Standard InChI Key: YCOOAERXXWCTKI-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 |
|---|
Properties
| Molecular Weight: 306.33 | Molecular Weight (Monoisotopic): 306.1117 | AlogP: 1.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.45 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.47 |
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):