| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279455
Max Phase: Preclinical
Molecular Formula: C28H24N6O3
Molecular Weight: 492.54
Associated Items:
Representations
Canonical SMILES: COCC#Cc1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
Standard InChI: InChI=1S/C28H24N6O3/c1-18(31-27(35)24-25(29)32-33-15-8-14-30-26(24)33)22-17-20-10-6-9-19(11-7-16-37-2)23(20)28(36)34(22)21-12-4-3-5-13-21/h3-6,8-10,12-15,17-18H,16H2,1-2H3,(H2,29,32)(H,31,35)
Standard InChI Key: QCVBSDKOOIMVEA-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 |
|---|
Properties
| Molecular Weight: 492.54 | Molecular Weight (Monoisotopic): 492.1910 | AlogP: 3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 2.18 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -1.14 |
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):