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ID: ALA5271447
Max Phase: Preclinical
Molecular Formula: C21H22N6O2
Molecular Weight: 390.45
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c2ccnn2c2cc(N(C)C)c(C(=O)NCc3cccnc3)cc21
Standard InChI: InChI=1S/C21H22N6O2/c1-4-26-18-10-15(20(28)23-13-14-6-5-8-22-12-14)17(25(2)3)11-19(18)27-16(21(26)29)7-9-24-27/h5-12H,4,13H2,1-3H3,(H,23,28)
Standard InChI Key: OXBZWMNEKIHBRX-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
PI3-kinase p110-delta subunit 6699 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 390.45 | Molecular Weight (Monoisotopic): 390.1804 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.53 | 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: 4.84 | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.67 |
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):