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ID: ALA5270439
Max Phase: Preclinical
Molecular Formula: C27H20ClN3O2
Molecular Weight: 453.93
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)c1cncc2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C27H20ClN3O2/c1-17(30-26(32)22-16-29-15-19-8-5-6-12-21(19)22)24-14-18-9-7-13-23(28)25(18)27(33)31(24)20-10-3-2-4-11-20/h2-17H,1H3,(H,30,32)
Standard InChI Key: AMBRAPPKMZWZNJ-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-delta subunit 6699 Activities
PI3-kinase p110-gamma subunit 5411 Activities
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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: 453.93 | Molecular Weight (Monoisotopic): 453.1244 | AlogP: 5.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.95 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.02 |
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):