| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2204784
Max Phase: Preclinical
Molecular Formula: C14H12N4O3S
Molecular Weight: 316.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(C)c(-c2cnc(Oc3cccnc3)o2)s1
Standard InChI: InChI=1S/C14H12N4O3S/c1-8-12(22-13(17-8)18-9(2)19)11-7-16-14(21-11)20-10-4-3-5-15-6-10/h3-7H,1-2H3,(H,17,18,19)
Standard InChI Key: RLCMKGIYRDAFFS-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-gamma subunit 5411 Activities
PI3-kinase p110-alpha subunit 12269 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 316.34 | Molecular Weight (Monoisotopic): 316.0630 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 4.44 | CX LogP: 1.16 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.69 |
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):