| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278179
Max Phase: Preclinical
Molecular Formula: C33H23F3N6O2
Molecular Weight: 592.58
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccc(C(F)(F)F)cc3)c2c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C33H23F3N6O2/c1-20(39-31(43)28-29(37)40-41-18-6-17-38-30(28)41)26-19-23-8-5-7-22(14-11-21-12-15-24(16-13-21)33(34,35)36)27(23)32(44)42(26)25-9-3-2-4-10-25/h2-10,12-13,15-20H,1H3,(H2,37,40)(H,39,43)
Standard InChI Key: KKWSAOQJYDHABW-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: 592.58 | Molecular Weight (Monoisotopic): 592.1835 | AlogP: 5.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 2.18 | CX LogP: 6.44 | CX LogD: 6.44 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.26 | Np Likeness Score: -1.31 |
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):