| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271507
Max Phase: Preclinical
Molecular Formula: C35H30N6O2
Molecular Weight: 566.67
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cc1
Standard InChI: InChI=1S/C35H30N6O2/c1-3-9-24-14-16-25(17-15-24)18-19-26-10-7-11-27-22-29(41(35(43)30(26)27)28-12-5-4-6-13-28)23(2)38-34(42)31-32(36)39-40-21-8-20-37-33(31)40/h4-8,10-17,20-23H,3,9H2,1-2H3,(H2,36,39)(H,38,42)
Standard InChI Key: OFAYMDWPAXVZKM-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: 566.67 | Molecular Weight (Monoisotopic): 566.2430 | AlogP: 5.46 | #Rotatable Bonds: 6 |
| 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: 6.96 | CX LogD: 6.96 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.26 | Np Likeness Score: -1.13 |
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):