| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2204782
Max Phase: Preclinical
Molecular Formula: C14H12ClN5O2S
Molecular Weight: 349.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(C)c(-c2cnc(Nc3ccc(Cl)nc3)o2)s1
Standard InChI: InChI=1S/C14H12ClN5O2S/c1-7-12(23-14(18-7)19-8(2)21)10-6-17-13(22-10)20-9-3-4-11(15)16-5-9/h3-6H,1-2H3,(H,17,20)(H,18,19,21)
Standard InChI Key: LNVODDCNVZTONG-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: 349.80 | Molecular Weight (Monoisotopic): 349.0400 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.95 | CX Basic pKa: 1.04 | CX LogP: 1.92 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.88 |
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):