| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268273
Max Phase: Preclinical
Molecular Formula: C35H32N6O
Molecular Weight: 552.68
Associated Items:
Representations
Canonical SMILES: CCC(CC)c1ccc(C#Cc2cccc3cc(C(C)Nc4ncnc5[nH]cnc45)n(-c4ccccc4)c(=O)c23)cc1
Standard InChI: InChI=1S/C35H32N6O/c1-4-25(5-2)26-17-14-24(15-18-26)16-19-27-10-9-11-28-20-30(41(35(42)31(27)28)29-12-7-6-8-13-29)23(3)40-34-32-33(37-21-36-32)38-22-39-34/h6-15,17-18,20-23,25H,4-5H2,1-3H3,(H2,36,37,38,39,40)
Standard InChI Key: SPDALPYUCSDGEX-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: 552.68 | Molecular Weight (Monoisotopic): 552.2638 | AlogP: 7.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 3.99 | CX LogP: 7.32 | CX LogD: 7.32 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -0.76 |
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):