| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172240
Max Phase: Preclinical
Molecular Formula: C22H24N2O5
Molecular Weight: 396.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC(C)c2cc(C)cc3c(=O)nc(N4CCOCC4)oc23)cc1
Standard InChI: InChI=1S/C22H24N2O5/c1-14-12-18(15(2)28-17-6-4-16(26-3)5-7-17)20-19(13-14)21(25)23-22(29-20)24-8-10-27-11-9-24/h4-7,12-13,15H,8-11H2,1-3H3
Standard InChI Key: INMZNXWTQITGGW-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-beta subunit 4044 Activities
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: 396.44 | Molecular Weight (Monoisotopic): 396.1685 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.87 |
References
| 1. Mohammed EUR, Porter ZJ, Jennings IG, Al-Rawi JMA, Thompson PE, Angove MJ.. (2022) Synthesis and biological evaluation of 4H-benzo[e][1,3]oxazin-4-ones analogues of TGX-221 as inhibitors of PI3Kβ., 69 [PMID:35752141] [10.1016/j.bmc.2022.116832] |
Source
Source(1):