| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171155
Max Phase: Preclinical
Molecular Formula: C22H24N2O4
Molecular Weight: 380.44
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OC(C)c2cc(C)cc3c(=O)nc(N4CCOCC4)oc23)cc1
Standard InChI: InChI=1S/C22H24N2O4/c1-14-4-6-17(7-5-14)27-16(3)18-12-15(2)13-19-20(18)28-22(23-21(19)25)24-8-10-26-11-9-24/h4-7,12-13,16H,8-11H2,1-3H3
Standard InChI Key: GNHSUJXCEDWPHQ-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: 380.44 | Molecular Weight (Monoisotopic): 380.1736 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.98 |
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):