| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337984
Max Phase: Preclinical
Molecular Formula: C16H15N3OS
Molecular Weight: 297.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(-c2ccccc2)cc1-c1cc(C(N)=O)nn1C
Standard InChI: InChI=1S/C16H15N3OS/c1-10-12(14-9-13(16(17)20)18-19(14)2)8-15(21-10)11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,17,20)
Standard InChI Key: BITYCSSEXZPXMR-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: 297.38 | Molecular Weight (Monoisotopic): 297.0936 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 0.10 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.39 |
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):