| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174445
Max Phase: Preclinical
Molecular Formula: C21H22BrN3O3
Molecular Weight: 444.33
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(C)Nc2ccc(Br)cc2)c2oc(N3CCOCC3)nc(=O)c2c1
Standard InChI: InChI=1S/C21H22BrN3O3/c1-13-11-17(14(2)23-16-5-3-15(22)4-6-16)19-18(12-13)20(26)24-21(28-19)25-7-9-27-10-8-25/h3-6,11-12,14,23H,7-10H2,1-2H3
Standard InChI Key: FUDRGMQBOQWNPL-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: 444.33 | Molecular Weight (Monoisotopic): 443.0845 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.57 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.27 |
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):