| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204523
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O4
Molecular Weight: 414.89
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(C)Oc2ccc(Cl)c(C)c2)c2oc(N3CCOCC3)nc(=O)c2c1
Standard InChI: InChI=1S/C22H23ClN2O4/c1-13-10-17(15(3)28-16-4-5-19(23)14(2)12-16)20-18(11-13)21(26)24-22(29-20)25-6-8-27-9-7-25/h4-5,10-12,15H,6-9H2,1-3H3
Standard InChI Key: MEEKBQHYQPQDPW-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: 414.89 | Molecular Weight (Monoisotopic): 414.1346 | AlogP: 4.43 | #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: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.24 |
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):