| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268958
Max Phase: Preclinical
Molecular Formula: C22H25N5O2
Molecular Weight: 391.48
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)N2CC(C)(C)CN=C2c2ccc(C(=O)NCc3cccnc3)cc21
Standard InChI: InChI=1S/C22H25N5O2/c1-4-26-18-10-16(20(28)24-12-15-6-5-9-23-11-15)7-8-17(18)19-25-13-22(2,3)14-27(19)21(26)29/h5-11H,4,12-14H2,1-3H3,(H,24,28)
Standard InChI Key: XVZKBSVMFLLHJI-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: 391.48 | Molecular Weight (Monoisotopic): 391.2008 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.81 | CX LogP: 1.87 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.87 | Np Likeness Score: -1.15 |
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):