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ID: ALA2204788
Max Phase: Preclinical
Molecular Formula: C11H10F3N3O2S
Molecular Weight: 305.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(C)c(-c2cnc(CC(F)(F)F)o2)s1
Standard InChI: InChI=1S/C11H10F3N3O2S/c1-5-9(20-10(16-5)17-6(2)18)7-4-15-8(19-7)3-11(12,13)14/h4H,3H2,1-2H3,(H,16,17,18)
Standard InChI Key: UULIVRWXUZHWBK-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-gamma subunit 5411 Activities
PI3-kinase p110-alpha subunit 12269 Activities
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Associated Targets(non-human)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 160 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 305.28 | Molecular Weight (Monoisotopic): 305.0446 | AlogP: 3.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 0.04 | CX LogP: 1.38 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.95 | Np Likeness Score: -1.81 |
References
| 1. Oka Y, Yabuuchi T, Fujii Y, Ohtake H, Wakahara S, Matsumoto K, Endo M, Tamura Y, Sekiguchi Y.. (2012) Discovery and optimization of a series of 2-aminothiazole-oxazoles as potent phosphoinositide 3-kinase γ inhibitors., 22 (24): [PMID:23122859] [10.1016/j.bmcl.2012.10.028] |
Source
Source(1):