| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272145
Max Phase: Preclinical
Molecular Formula: C20H19N5O2
Molecular Weight: 361.41
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c2cnc(C)n2c2ccc(C(=O)NCc3cccnc3)cc21
Standard InChI: InChI=1S/C20H19N5O2/c1-3-24-17-9-15(19(26)23-11-14-5-4-8-21-10-14)6-7-16(17)25-13(2)22-12-18(25)20(24)27/h4-10,12H,3,11H2,1-2H3,(H,23,26)
Standard InChI Key: NNBQUCVHXJRKQN-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: 361.41 | Molecular Weight (Monoisotopic): 361.1539 | AlogP: 2.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.65 |
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):