| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267726
Max Phase: Preclinical
Molecular Formula: C25H18F3N5O3
Molecular Weight: 493.45
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccnc1)c1ccc2c(c1)n(Cc1ccc(OC(F)(F)F)cc1)c(=O)c1ccnn12
Standard InChI: InChI=1S/C25H18F3N5O3/c26-25(27,28)36-19-6-3-16(4-7-19)15-32-22-12-18(23(34)30-14-17-2-1-10-29-13-17)5-8-20(22)33-21(24(32)35)9-11-31-33/h1-13H,14-15H2,(H,30,34)
Standard InChI Key: CELSIMSWLYRYGD-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 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: 493.45 | Molecular Weight (Monoisotopic): 493.1362 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -1.70 |
References
| 1. Gu D, Zhang M, Cai L, Wang C, Zhou YB, Li J, Sheng R.. (2023) Discovery of 4-oxo-4,5-dihydropyrazolo[1,5-a]quinoxaline-7-carboxamide derivatives as PI3Kα inhibitors via virtual screening and docking-based structure optimization., 86 [PMID:37126967] [10.1016/j.bmc.2023.117288] |
Source
Source(1):