| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203337
Max Phase: Preclinical
Molecular Formula: C21H21ClFN3O3
Molecular Weight: 417.87
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(C)Nc2cccc(Cl)c2F)c2oc(N3CCOCC3)nc(=O)c2c1
Standard InChI: InChI=1S/C21H21ClFN3O3/c1-12-10-14(13(2)24-17-5-3-4-16(22)18(17)23)19-15(11-12)20(27)25-21(29-19)26-6-8-28-9-7-26/h3-5,10-11,13,24H,6-9H2,1-2H3
Standard InChI Key: OGUJROGGOMXCFU-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: 417.87 | Molecular Weight (Monoisotopic): 417.1255 | AlogP: 4.30 | #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: 2.37 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.53 |
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):