| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337976
Max Phase: Preclinical
Molecular Formula: C13H11N3OS
Molecular Weight: 257.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc2ccccc2c1-c1cc(C(N)=O)n[nH]1
Standard InChI: InChI=1S/C13H11N3OS/c1-7-12(8-4-2-3-5-11(8)18-7)9-6-10(13(14)17)16-15-9/h2-6H,1H3,(H2,14,17)(H,15,16)
Standard InChI Key: XMUAVBWANVEZHQ-UHFFFAOYSA-N
Associated Targets(Human)
Group X secretory phospholipase A2 219 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 257.32 | Molecular Weight (Monoisotopic): 257.0623 | AlogP: 2.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.65 | CX Basic pKa: 0.48 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.52 |
References
| 1. Chen H, Knerr L, Åkerud T, Hallberg K, Öster L, Rohman M, Österlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C.. (2014) Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLA2X) via fragment based virtual screening., 24 (22): [PMID:25316315] [10.1016/j.bmcl.2014.09.058] |
Source
Source(1):