| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281517
Max Phase: Preclinical
Molecular Formula: C21H26N6O2
Molecular Weight: 394.48
Associated Items:
Representations
Canonical SMILES: CN1CCC(N2CCN(C(=O)c3ccc4c(c3)[nH]c(=O)c3ccnn34)CC2)CC1
Standard InChI: InChI=1S/C21H26N6O2/c1-24-8-5-16(6-9-24)25-10-12-26(13-11-25)21(29)15-2-3-18-17(14-15)23-20(28)19-4-7-22-27(18)19/h2-4,7,14,16H,5-6,8-13H2,1H3,(H,23,28)
Standard InChI Key: YPMUMSAZWDQKTF-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: 394.48 | Molecular Weight (Monoisotopic): 394.2117 | AlogP: 1.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.95 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.81 | CX LogP: 0.27 | CX LogD: -1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.43 |
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):