| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267164
Max Phase: Preclinical
Molecular Formula: C34H28N6O2
Molecular Weight: 552.64
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)c1cnn2cccnc12)c1cc2cccc(C#Cc3ccc(N(C)C)cc3)c2c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C34H28N6O2/c1-23(37-33(41)29-22-36-39-20-8-19-35-32(29)39)30-21-26-10-7-9-25(16-13-24-14-17-27(18-15-24)38(2)3)31(26)34(42)40(30)28-11-5-4-6-12-28/h4-12,14-15,17-23H,1-3H3,(H,37,41)
Standard InChI Key: GTVGLHLNZABTFH-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-delta subunit 6699 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: | 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: 552.64 | Molecular Weight (Monoisotopic): 552.2274 | AlogP: 4.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 4.78 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: -1.55 |
References
| 1. Liang Y, Zheng Y, Yang J, Ke J, Cheng K.. (2023) Design, synthesis and bioactivity evaluation of a series of quinazolinone derivatives as potent PI3Kγ antagonist., 84 [PMID:37011446] [10.1016/j.bmc.2023.117261] |
Source
Source(1):