| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277177
Max Phase: Preclinical
Molecular Formula: C28H26N6O
Molecular Weight: 462.56
Associated Items:
Representations
Canonical SMILES: CCCCC#Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
Standard InChI: InChI=1S/C28H26N6O/c1-3-4-5-7-11-20-12-10-13-21-16-23(34(28(35)24(20)21)22-14-8-6-9-15-22)19(2)33-27-25-26(30-17-29-25)31-18-32-27/h6,8-10,12-19H,3-5H2,1-2H3,(H2,29,30,31,32,33)
Standard InChI Key: UEVSCQZVGOMRNC-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 |
|---|
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: 462.56 | Molecular Weight (Monoisotopic): 462.2168 | AlogP: 5.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 3.99 | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -0.65 |
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):