| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4577796
Max Phase: Preclinical
Molecular Formula: C18H15N3O
Molecular Weight: 289.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O/C(=C\C1=Nc2ccccc2C2=NCCN12)c1ccccc1
Standard InChI: InChI=1S/C18H15N3O/c22-16(13-6-2-1-3-7-13)12-17-20-15-9-5-4-8-14(15)18-19-10-11-21(17)18/h1-9,12,22H,10-11H2/b16-12-
Standard InChI Key: CSOOKANMDGHCRH-VBKFSLOCSA-N
Associated Targets(Human)
PI3-kinase p110-beta subunit 4044 Activities
PI3-kinase p110-gamma subunit 5411 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: Unknown | 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: 289.34 | Molecular Weight (Monoisotopic): 289.1215 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 4.25 | CX LogP: 2.94 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.42 |
References
| 1. Garces AE, Stocks MJ.. (2019) Class 1 PI3K Clinical Candidates and Recent Inhibitor Design Strategies: A Medicinal Chemistry Perspective., 62 (10): [PMID:30582807] [10.1021/acs.jmedchem.8b01492] |
Source
Source(1):