ID: ALA2204778
Chembl Id: CHEMBL2204778
PubChem CID: 71450452
Max Phase: Preclinical
Molecular Formula: C10H11N3O4S2
Molecular Weight: 301.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1nc(C)c(-c2cnc(S(C)(=O)=O)o2)s1
Standard InChI: InChI=1S/C10H11N3O4S2/c1-5-8(18-9(12-5)13-6(2)14)7-4-11-10(17-7)19(3,15)16/h4H,1-3H3,(H,12,13,14)
Standard InChI Key: OFOXQNICEHYXRI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 301.35 | Molecular Weight (Monoisotopic): 301.0191 | AlogP: 1.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.95 | CX Basic pKa: ┄ | CX LogP: -0.28 | CX LogD: -0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: -1.63 |
| 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(1):
