| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270763
Max Phase: Preclinical
Molecular Formula: C33H25N5O3
Molecular Weight: 539.60
Associated Items:
Representations
Canonical SMILES: COc1ccc(C#Cc2cccc3cc(C(C)NC(=O)c4cnn5cccnc45)n(-c4ccccc4)c(=O)c23)cc1
Standard InChI: InChI=1S/C33H25N5O3/c1-22(36-32(39)28-21-35-37-19-7-18-34-31(28)37)29-20-25-9-6-8-24(15-12-23-13-16-27(41-2)17-14-23)30(25)33(40)38(29)26-10-4-3-5-11-26/h3-11,13-14,16-22H,1-2H3,(H,36,39)
Standard InChI Key: GYQFYDMSEXMTIX-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 |
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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: 539.60 | Molecular Weight (Monoisotopic): 539.1957 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.52 | 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: 0.44 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -1.42 |
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):